1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide

C66H77F3I2N14O5 — CID 170704392

IUPAC1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide
SMILESC=CC(=O)N1CC(N(C)c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc(C)c4C4CC4)ncc23)[C@@H](F)C1.C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc(C)c4/N=C(\C)N(I)I)ncc23)C1
InChIInChI=1S/C34H40F2N6O3.C32H37FI2N8O2/c1-5-28(44)41-16-26(36)27(17-41)40(4)32-25-14-37-30(24-12-23(43)11-19(2)29(24)21-7-8-21)20(3)31(25)38-33(39-32)45-18-34-9-6-10-42(34)15-22(35)13-34;1-5-25(44)41-16-11-22(18-41)40(4)30-24-17-36-28(23-10-6-9-20(2)27(23)37-21(3)43(34)35)26(33)29(24)38-31(39-30)45-19-32-12-7-14-42(32)15-8-13-32/h5,11-12,14,21-22,26-27,43H,1,6-10,13,15-18H2,2-4H3;5-6,9-10,17,22H,1,7-8,11-16,18-19H2,2-4H3/b;37-21+/t22-,26+,27?,34?;/m1./s1
InChIKeyKGXOEZDRIMCMHM-JCRAGIAXSA-N
MW1457.24 g/mol
LogP11.44
Rot. Bonds16

About 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide

1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide (PubChem CID 170704392) has the molecular formula C66H77F3I2N14O5 and a molecular weight of 1457.24 g/mol. Its IUPAC name is 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide.

Molecular Properties

Compound Name1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide
PubChem CID170704392
Molecular FormulaC66H77F3I2N14O5
Molecular Weight1457.24 g/mol
Exact Mass1456.42
IUPAC Name1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide
SMILESC=CC(=O)N1CC(N(C)c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc(C)c4C4CC4)ncc23)[C@@H](F)C1.C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc(C)c4/N=C(\C)N(I)I)ncc23)C1
InChIInChI=1S/C34H40F2N6O3.C32H37FI2N8O2/c1-5-28(44)41-16-26(36)27(17-41)40(4)32-25-14-37-30(24-12-23(43)11-19(2)29(24)21-7-8-21)20(3)31(25)38-33(39-32)45-18-34-9-6-10-42(34)15-22(35)13-34;1-5-25(44)41-16-11-22(18-41)40(4)30-24-17-36-28(23-10-6-9-20(2)27(23)37-21(3)43(34)35)26(33)29(24)38-31(39-30)45-19-32-12-7-14-42(32)15-8-13-32/h5,11-12,14,21-22,26-27,43H,1,6-10,13,15-18H2,2-4H3;5-6,9-10,17,22H,1,7-8,11-16,18-19H2,2-4H3/b;37-21+/t22-,26+,27?,34?;/m1./s1
InChIKeyKGXOEZDRIMCMHM-JCRAGIAXSA-N
XLogP11.44
TPSA185.21 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.24
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide with MolForge

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Related Compounds

1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704389
1-[3-[[7-(2-cyclopropyl-3-fluoro-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 170704482
1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 175664136
1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704104
1-[(3R,4R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 175664103
1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704171
1-[(2R,3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577382
1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577379
1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170704154
1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704336
1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one
CID 176597096
(Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CID 177060977

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide?
The IUPAC name of 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide (CID 170704392) is 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide.
What is the SMILES notation for 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide?
The canonical SMILES for 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide is C=CC(=O)N1CC(N(C)c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc(C)c4C4CC4)ncc23)[C@@H](F)C1.C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc(C)c4/N=C(\C)N(I)I)ncc23)C1.
What is the InChIKey of 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide?
The InChIKey is KGXOEZDRIMCMHM-JCRAGIAXSA-N. The full InChI is InChI=1S/C34H40F2N6O3.C32H37FI2N8O2/c1-5-28(44)41-16-26(36)27(17-41)40(4)32-25-14-37-30(24-12-23(43)11-19(2)29(24)21-7-8-21)20(3)31(25)38-33(39-32)45-18-34-9-6-10-42(34)15-22(35)13-34;1-5-25(44)41-16-11-22(18-41)40(4)30-24-17-36-28(23-10-6-9-20(2)27(23)37-21(3)43(34)35)26(33)29(24)38-31(39-30)45-19-32-12-7-14-42(32)15-8-13-32/h5,11-12,14,21-22,26-27,43H,1,6-10,13,15-18H2,2-4H3;5-6,9-10,17,22H,1,7-8,11-16,18-19H2,2-4H3/b;37-21+/t22-,26+,27?,34?;/m1./s1.
What are the key properties of 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide?
1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide has a molecular weight of 1457.24 g/mol, XLogP of 11.44, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one;N'-[2-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-6-methylphenyl]-N,N-diiodoethanimidamide is sourced from PubChem (CID 170704392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).