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

C30H33N9O4 — CID 146305395

About 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

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 (PubChem CID 146305395) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146305395
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C30H33N9O4/c1-21(18-39-20-32-19-36-39)43-27-13-22(3-4-24(27)15-31)25-16-34-30(35-17-25)37-26-6-5-23(14-28(26)41-2)29(40)33-7-8-38-9-11-42-12-10-38/h3-6,13-14,16-17,19-21H,7-12,18H2,1-2H3,(H,33,40)(H,34,35,37)/t21-/m0/s1
• InChIKey: JLIVREBFYMRPAY-NRFANRHFSA-N
• XLogP: 2.89
• TPSA: 152.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

What is the InChIKey of 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?

The InChIKey is JLIVREBFYMRPAY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-21(18-39-20-32-19-36-39)43-27-13-22(3-4-24(27)15-31)25-16-34-30(35-17-25)37-26-6-5-23(14-28(26)41-2)29(40)33-7-8-38-9-11-42-12-10-38/h3-6,13-14,16-17,19-21H,7-12,18H2,1-2H3,(H,33,40)(H,34,35,37)/t21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 583.65 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146305395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).