N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C30H42N8O2 — CID 175433146

About N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 175433146) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 175433146
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1cnc(-c2c(C)n[nH]c2C)nc1)C(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C30H42N8O2/c1-4-38-24(15-16-33-38)29(39)35-27(26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)30(40)34-23-17-31-28(32-18-23)25-19(2)36-37-20(25)3/h15-18,21-22,26-27H,4-14H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)/t27-/m0/s1
• InChIKey: AFBVAHUNJCCZQR-MHZLTWQESA-N
• XLogP: 5.21
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 175433146) is N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1cnc(-c2c(C)n[nH]c2C)nc1)C(C1CCCCC1)C1CCCCC1.

What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is AFBVAHUNJCCZQR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H42N8O2/c1-4-38-24(15-16-33-38)29(39)35-27(26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)30(40)34-23-17-31-28(32-18-23)25-19(2)36-37-20(25)3/h15-18,21-22,26-27H,4-14H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)/t27-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 175433146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).