(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide

C27H32N6O4 — CID 130198997

About (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 130198997) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
• PubChem CID: 130198997
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C27H32N6O4/c1-17(34)21-14-32(23-9-8-18(11-20(21)23)30-19-12-28-16-29-13-19)15-26(36)33-10-4-6-24(33)27(37)31-22-5-2-3-7-25(22)35/h8-9,11-14,16,22,24-25,30,35H,2-7,10,15H2,1H3,(H,31,37)/t22-,24-,25-/m0/s1
• InChIKey: JCFXPGZVGOKOKQ-HVCNVCAESA-N
• XLogP: 2.79
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide (CID 130198997) is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?

The InChIKey is JCFXPGZVGOKOKQ-HVCNVCAESA-N. The full InChI is InChI=1S/C27H32N6O4/c1-17(34)21-14-32(23-9-8-18(11-20(21)23)30-19-12-28-16-29-13-19)15-26(36)33-10-4-6-24(33)27(37)31-22-5-2-3-7-25(22)35/h8-9,11-14,16,22,24-25,30,35H,2-7,10,15H2,1H3,(H,31,37)/t22-,24-,25-/m0/s1.

What are the key properties of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130198997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).