1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine

C33H40ClFN8O2 — CID 170704282

IUPAC1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4c(Cl)c(C)cc5[nH]ncc45)ncc23)C1.CC1CN2CCCC2(C)C1
InChIInChI=1S/C24H23ClFN7O2.C9H17N/c1-5-17(34)33-7-6-13(11-33)32(3)23-15-9-27-22(20(26)21(15)29-24(30-23)35-4)18-14-10-28-31-16(14)8-12(2)19(18)25;1-8-6-9(2)4-3-5-10(9)7-8/h5,8-10,13H,1,6-7,11H2,2-4H3,(H,28,31);8H,3-7H2,1-2H3
InChIKeyKYTVCJFNDJFFQP-UHFFFAOYSA-N
MW635.19 g/mol
LogP5.78
Rot. Bonds5

About 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine

1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170704282) has the molecular formula C33H40ClFN8O2 and a molecular weight of 635.19 g/mol. Its IUPAC name is 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170704282
Molecular FormulaC33H40ClFN8O2
Molecular Weight635.19 g/mol
Exact Mass634.29
IUPAC Name1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4c(Cl)c(C)cc5[nH]ncc45)ncc23)C1.CC1CN2CCCC2(C)C1
InChIInChI=1S/C24H23ClFN7O2.C9H17N/c1-5-17(34)33-7-6-13(11-33)32(3)23-15-9-27-22(20(26)21(15)29-24(30-23)35-4)18-14-10-28-31-16(14)8-12(2)19(18)25;1-8-6-9(2)4-3-5-10(9)7-8/h5,8-10,13H,1,6-7,11H2,2-4H3,(H,28,31);8H,3-7H2,1-2H3
InChIKeyKYTVCJFNDJFFQP-UHFFFAOYSA-N
XLogP5.78
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.19
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Related Compounds

1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704283
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-[[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
CID 170704155
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-[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-[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-[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-[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
7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 170704567
2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170594167
(Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170793523
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 170704282) is 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4c(Cl)c(C)cc5[nH]ncc45)ncc23)C1.CC1CN2CCCC2(C)C1.
What is the InChIKey of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is KYTVCJFNDJFFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2.C9H17N/c1-5-17(34)33-7-6-13(11-33)32(3)23-15-9-27-22(20(26)21(15)29-24(30-23)35-4)18-14-10-28-31-16(14)8-12(2)19(18)25;1-8-6-9(2)4-3-5-10(9)7-8/h5,8-10,13H,1,6-7,11H2,2-4H3,(H,28,31);8H,3-7H2,1-2H3.
What are the key properties of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine?
1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 635.19 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170704282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).