N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide

C27H29N5O — CID 92560753

About N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide

N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide (PubChem CID 92560753) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide
• PubChem CID: 92560753
• Molecular Formula: C27H29N5O
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.24
• IUPAC Name: N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide
• SMILES: CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(C)c2)nc(C2CC2)n1
• InChI: InChI=1S/C27H29N5O/c1-17-6-5-7-18(12-17)13-26(33)30-23(14-20-16-29-22-9-4-3-8-21(20)22)24-15-25(28-2)32-27(31-24)19-10-11-19/h3-9,12,15-16,19,23,29H,10-11,13-14H2,1-2H3,(H,30,33)(H,28,31,32)/t23-/m0/s1
• InChIKey: CMOOGOCXKFPQJD-QHCPKHFHSA-N
• XLogP: 4.83
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide?

The IUPAC name of N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide (CID 92560753) is N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide.

What is the SMILES notation for N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide?

The canonical SMILES for N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide is CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(C)c2)nc(C2CC2)n1.

What is the InChIKey of N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide?

The InChIKey is CMOOGOCXKFPQJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O/c1-17-6-5-7-18(12-17)13-26(33)30-23(14-20-16-29-22-9-4-3-8-21(20)22)24-15-25(28-2)32-27(31-24)19-10-11-19/h3-9,12,15-16,19,23,29H,10-11,13-14H2,1-2H3,(H,30,33)(H,28,31,32)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide?

N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 92560753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).