6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide

C25H27N7O3 — CID 138561930

IUPAC6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C)C4)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C25H27N7O3/c1-31(2)25(33)19-6-8-22(30-24(19)34-4)29-23-12-20(27-15-28-23)16-5-7-21(17(11-16)13-26)35-18-9-10-32(3)14-18/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29,30)
InChIKeyCYKQBRKJEQQTHD-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.95
Rot. Bonds7

About 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide

6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 138561930) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
PubChem CID138561930
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C)C4)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C25H27N7O3/c1-31(2)25(33)19-6-8-22(30-24(19)34-4)29-23-12-20(27-15-28-23)16-5-7-21(17(11-16)13-26)35-18-9-10-32(3)14-18/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29,30)
InChIKeyCYKQBRKJEQQTHD-UHFFFAOYSA-N
XLogP2.95
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (CID 138561930) is 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is COc1nc(Nc2cc(-c3ccc(OC4CCN(C)C4)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.
What is the InChIKey of 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is CYKQBRKJEQQTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-31(2)25(33)19-6-8-22(30-24(19)34-4)29-23-12-20(27-15-28-23)16-5-7-21(17(11-16)13-26)35-18-9-10-32(3)14-18/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29,30).
What are the key properties of 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-cyano-4-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 138561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).