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

C27H28FN7O5 — CID 157390108

IUPAC6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C27H28FN7O5/c1-34(2)27(38)18-5-7-23(33-26(18)39-3)32-24-11-20(30-15-31-24)16-4-6-21(17(10-16)12-29)40-22-8-9-35(13-19(22)28)25(37)14-36/h4-7,10-11,15,19,22,36H,8-9,13-14H2,1-3H3,(H,30,31,32,33)/t19-,22?/m1/s1
InChIKeyCTHNPGGUWFLKOT-LCQOSCCDSA-N
MW549.56 g/mol
LogP2.17
Rot. Bonds8

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

6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 157390108) has the molecular formula C27H28FN7O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
PubChem CID157390108
Molecular FormulaC27H28FN7O5
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C27H28FN7O5/c1-34(2)27(38)18-5-7-23(33-26(18)39-3)32-24-11-20(30-15-31-24)16-4-6-21(17(10-16)12-29)40-22-8-9-35(13-19(22)28)25(37)14-36/h4-7,10-11,15,19,22,36H,8-9,13-14H2,1-3H3,(H,30,31,32,33)/t19-,22?/m1/s1
InChIKeyCTHNPGGUWFLKOT-LCQOSCCDSA-N
XLogP2.17
TPSA153.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (CID 157390108) is 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.
What is the InChIKey of 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is CTHNPGGUWFLKOT-LCQOSCCDSA-N. The full InChI is InChI=1S/C27H28FN7O5/c1-34(2)27(38)18-5-7-23(33-26(18)39-3)32-24-11-20(30-15-31-24)16-4-6-21(17(10-16)12-29)40-22-8-9-35(13-19(22)28)25(37)14-36/h4-7,10-11,15,19,22,36H,8-9,13-14H2,1-3H3,(H,30,31,32,33)/t19-,22?/m1/s1.
What are the key properties of 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?
6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-cyano-4-[(3R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 157390108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).