4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

C28H37ClN6O — CID 69082166

About 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 69082166) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
• PubChem CID: 69082166
• Molecular Formula: C28H37ClN6O
• Molecular Weight: 509.10 g/mol
• Exact Mass: 508.27
• IUPAC Name: 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
• SMILES: CC(C)N[C@H]1CCCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)C1
• InChI: InChI=1S/C28H37ClN6O/c1-20(2)33-21-9-7-16-34(17-21)28(12-4-3-5-13-28)19-32-26(36)22-18-35(27-30-14-8-15-31-27)24-11-6-10-23(29)25(22)24/h6,8,10-11,14-15,18,20-21,33H,3-5,7,9,12-13,16-17,19H2,1-2H3,(H,32,36)/t21-/m0/s1
• InChIKey: NEFBFJBZXQRIDF-NRFANRHFSA-N
• XLogP: 4.97
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.10
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?

The IUPAC name of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (CID 69082166) is 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?

The canonical SMILES for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is CC(C)N[C@H]1CCCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)C1.

What is the InChIKey of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?

The InChIKey is NEFBFJBZXQRIDF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37ClN6O/c1-20(2)33-21-9-7-16-34(17-21)28(12-4-3-5-13-28)19-32-26(36)22-18-35(27-30-14-8-15-31-27)24-11-6-10-23(29)25(22)24/h6,8,10-11,14-15,18,20-21,33H,3-5,7,9,12-13,16-17,19H2,1-2H3,(H,32,36)/t21-/m0/s1.

What are the key properties of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?

4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 509.10 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 69082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).