1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C27H33ClN6O — CID 129306582

About 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 129306582) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 129306582
• Molecular Formula: C27H33ClN6O
• Molecular Weight: 493.06 g/mol
• Exact Mass: 492.24
• IUPAC Name: 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
• InChI: InChI=1S/C27H33ClN6O/c1-2-25(35)34-12-6-7-18(17-34)14-29-19-8-5-9-20(13-19)32-27-31-16-23(28)26(33-27)22-15-30-24-11-4-3-10-21(22)24/h2-4,10-11,15-16,18-20,29-30H,1,5-9,12-14,17H2,(H,31,32,33)/t18?,19-,20+/m0/s1
• InChIKey: XNDBCNPKXKWUDS-NRRUETGQSA-N
• XLogP: 5.02
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 129306582) is 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.

What is the InChIKey of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XNDBCNPKXKWUDS-NRRUETGQSA-N. The full InChI is InChI=1S/C27H33ClN6O/c1-2-25(35)34-12-6-7-18(17-34)14-29-19-8-5-9-20(13-19)32-27-31-16-23(28)26(33-27)22-15-30-24-11-4-3-10-21(22)24/h2-4,10-11,15-16,18-20,29-30H,1,5-9,12-14,17H2,(H,31,32,33)/t18?,19-,20+/m0/s1.

What are the key properties of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.06 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129306582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).