N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C27H25N7O3 — CID 67114837

IUPACN-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)n1
InChIInChI=1S/C27H25N7O3/c1-34-12-8-24(33-34)26(35)30-20-3-2-4-21(16-20)31-27-29-11-7-23(32-27)18-5-6-25(19(15-18)17-28)37-22-9-13-36-14-10-22/h2-8,11-12,15-16,22H,9-10,13-14H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyGEJCLXYBWJQEPB-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.30
Rot. Bonds7

About N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 67114837) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID67114837
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC NameN-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)n1
InChIInChI=1S/C27H25N7O3/c1-34-12-8-24(33-34)26(35)30-20-3-2-4-21(16-20)31-27-29-11-7-23(32-27)18-5-6-25(19(15-18)17-28)37-22-9-13-36-14-10-22/h2-8,11-12,15-16,22H,9-10,13-14H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyGEJCLXYBWJQEPB-UHFFFAOYSA-N
XLogP4.30
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 67114591
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114575
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 70874158
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 67114837) is N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)n1.
What is the InChIKey of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is GEJCLXYBWJQEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-34-12-8-24(33-34)26(35)30-20-3-2-4-21(16-20)31-27-29-11-7-23(32-27)18-5-6-25(19(15-18)17-28)37-22-9-13-36-14-10-22/h2-8,11-12,15-16,22H,9-10,13-14H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 67114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).