1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C30H38F4N8O2 — CID 170704090

IUPAC1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2nc(N)cc(C)c2C(F)(F)F)C3)C1
InChIInChI=1S/C30H38F4N8O2/c1-4-24(43)40-10-6-20(15-40)39(3)26-21-7-11-41(27-25(30(32,33)34)18(2)12-23(35)37-27)16-22(21)36-28(38-26)44-17-29-8-5-9-42(29)14-19(31)13-29/h4,12,19-20H,1,5-11,13-17H2,2-3H3,(H2,35,37)/t19-,20-,29+/m1/s1
InChIKeyGEPJVZMECLVCQV-PCFSMJPMSA-N
MW618.68 g/mol
LogP3.52
Rot. Bonds7

About 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704090) has the molecular formula C30H38F4N8O2 and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170704090
Molecular FormulaC30H38F4N8O2
Molecular Weight618.68 g/mol
Exact Mass618.31
IUPAC Name1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2nc(N)cc(C)c2C(F)(F)F)C3)C1
InChIInChI=1S/C30H38F4N8O2/c1-4-24(43)40-10-6-20(15-40)39(3)26-21-7-11-41(27-25(30(32,33)34)18(2)12-23(35)37-27)16-22(21)36-28(38-26)44-17-29-8-5-9-42(29)14-19(31)13-29/h4,12,19-20H,1,5-11,13-17H2,2-3H3,(H2,35,37)/t19-,20-,29+/m1/s1
InChIKeyGEPJVZMECLVCQV-PCFSMJPMSA-N
XLogP3.52
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704090) is 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2nc(N)cc(C)c2C(F)(F)F)C3)C1.
What is the InChIKey of 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GEPJVZMECLVCQV-PCFSMJPMSA-N. The full InChI is InChI=1S/C30H38F4N8O2/c1-4-24(43)40-10-6-20(15-40)39(3)26-21-7-11-41(27-25(30(32,33)34)18(2)12-23(35)37-27)16-22(21)36-28(38-26)44-17-29-8-5-9-42(29)14-19(31)13-29/h4,12,19-20H,1,5-11,13-17H2,2-3H3,(H2,35,37)/t19-,20-,29+/m1/s1.
What are the key properties of 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 618.68 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).