2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C25H23N7OS — CID 72550520

IUPAC2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOc1c(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)nc1-c1cccnc1
InChIInChI=1S/C25H23N7OS/c1-16-7-9-17(10-8-16)20-6-4-12-32(20)24-29-21(18-5-3-11-27-14-18)22(33-2)23(30-24)31-25-28-15-19(13-26)34-25/h3,5,7-11,14-15,20H,4,6,12H2,1-2H3,(H,28,29,30,31)
InChIKeyFSTNSGDUEOAFSM-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.27
Rot. Bonds6

About 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 72550520) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID72550520
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOc1c(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)nc1-c1cccnc1
InChIInChI=1S/C25H23N7OS/c1-16-7-9-17(10-8-16)20-6-4-12-32(20)24-29-21(18-5-3-11-27-14-18)22(33-2)23(30-24)31-25-28-15-19(13-26)34-25/h3,5,7-11,14-15,20H,4,6,12H2,1-2H3,(H,28,29,30,31)
InChIKeyFSTNSGDUEOAFSM-UHFFFAOYSA-N
XLogP5.27
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 72550520) is 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is COc1c(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)nc1-c1cccnc1.
What is the InChIKey of 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is FSTNSGDUEOAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-16-7-9-17(10-8-16)20-6-4-12-32(20)24-29-21(18-5-3-11-27-14-18)22(33-2)23(30-24)31-25-28-15-19(13-26)34-25/h3,5,7-11,14-15,20H,4,6,12H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 469.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 72550520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).