1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

C32H38Cl2F2N6O4 — CID 147342156

IUPAC1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1
InChIInChI=1S/C32H38Cl2F2N6O4/c1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42/h4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41)/t19-,23-/m1/s1
InChIKeyDDSFOJKKBQFKIP-AUSIDOKSSA-N
MW679.60 g/mol
LogP6.51
Rot. Bonds14

About 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 147342156) has the molecular formula C32H38Cl2F2N6O4 and a molecular weight of 679.60 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
PubChem CID147342156
Molecular FormulaC32H38Cl2F2N6O4
Molecular Weight679.60 g/mol
Exact Mass678.23
IUPAC Name1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1
InChIInChI=1S/C32H38Cl2F2N6O4/c1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42/h4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41)/t19-,23-/m1/s1
InChIKeyDDSFOJKKBQFKIP-AUSIDOKSSA-N
XLogP6.51
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.60
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?
The IUPAC name of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (CID 147342156) is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?
The canonical SMILES for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1.
What is the InChIKey of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?
The InChIKey is DDSFOJKKBQFKIP-AUSIDOKSSA-N. The full InChI is InChI=1S/C32H38Cl2F2N6O4/c1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42/h4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41)/t19-,23-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?
1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 679.60 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 147342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).