4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C25H24N8O3 — CID 146304971

IUPAC4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3ccc(C#N)c(OC(C)Cn4cncn4)c3)cn2)c(OC)c1
InChIInChI=1S/C25H24N8O3/c1-16(13-33-15-28-14-31-33)36-22-8-17(4-5-19(22)10-26)20-11-29-25(30-12-20)32-21-7-6-18(24(34)27-2)9-23(21)35-3/h4-9,11-12,14-16H,13H2,1-3H3,(H,27,34)(H,29,30,32)
InChIKeyGFTIZFOZKSUQPN-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.19
Rot. Bonds9

About 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 146304971) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID146304971
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3ccc(C#N)c(OC(C)Cn4cncn4)c3)cn2)c(OC)c1
InChIInChI=1S/C25H24N8O3/c1-16(13-33-15-28-14-31-33)36-22-8-17(4-5-19(22)10-26)20-11-29-25(30-12-20)32-21-7-6-18(24(34)27-2)9-23(21)35-3/h4-9,11-12,14-16H,13H2,1-3H3,(H,27,34)(H,29,30,32)
InChIKeyGFTIZFOZKSUQPN-UHFFFAOYSA-N
XLogP3.19
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide
CID 146305325
4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304910
4-[[5-[4-cyano-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 146305395
4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 159490127
4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305115
4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305219
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305204
3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 146305179
3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 146305181
4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 166761627
4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305447
4-[2-[2-methoxy-4-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 146304971) is 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(-c3ccc(C#N)c(OC(C)Cn4cncn4)c3)cn2)c(OC)c1.
What is the InChIKey of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is GFTIZFOZKSUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-16(13-33-15-28-14-31-33)36-22-8-17(4-5-19(22)10-26)20-11-29-25(30-12-20)32-21-7-6-18(24(34)27-2)9-23(21)35-3/h4-9,11-12,14-16H,13H2,1-3H3,(H,27,34)(H,29,30,32).
What are the key properties of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 484.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 146304971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).