4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one

C30H29F2N5OS — CID 167142120

IUPAC4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2ccc(-c3c(F)cccc3CN(C)C)s2)c2cc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C30H29F2N5OS/c1-17(25-13-14-26(39-25)27-20(16-36(3)4)7-6-8-24(27)32)33-28-23-15-22(19-9-11-21(31)12-10-19)30(38)37(5)29(23)35-18(2)34-28/h6-15,17H,16H2,1-5H3,(H,33,34,35)/t17-/m1/s1
InChIKeyCJYWTTGPOPYIEU-QGZVFWFLSA-N
MW545.66 g/mol
LogP6.55
Rot. Bonds7

About 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 167142120) has the molecular formula C30H29F2N5OS and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID167142120
Molecular FormulaC30H29F2N5OS
Molecular Weight545.66 g/mol
Exact Mass545.21
IUPAC Name4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2ccc(-c3c(F)cccc3CN(C)C)s2)c2cc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C30H29F2N5OS/c1-17(25-13-14-26(39-25)27-20(16-36(3)4)7-6-8-24(27)32)33-28-23-15-22(19-9-11-21(31)12-10-19)30(38)37(5)29(23)35-18(2)34-28/h6-15,17H,16H2,1-5H3,(H,33,34,35)/t17-/m1/s1
InChIKeyCJYWTTGPOPYIEU-QGZVFWFLSA-N
XLogP6.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one (CID 167142120) is 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2ccc(-c3c(F)cccc3CN(C)C)s2)c2cc(-c3ccc(F)cc3)c(=O)n(C)c2n1.
What is the InChIKey of 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CJYWTTGPOPYIEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H29F2N5OS/c1-17(25-13-14-26(39-25)27-20(16-36(3)4)7-6-8-24(27)32)33-28-23-15-22(19-9-11-21(31)12-10-19)30(38)37(5)29(23)35-18(2)34-28/h6-15,17H,16H2,1-5H3,(H,33,34,35)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 545.66 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[5-[2-[(dimethylamino)methyl]-6-fluorophenyl]thiophen-2-yl]ethyl]amino]-6-(4-fluorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167142120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).