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

C27H33ClN6O — CID 129279037

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

1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 129279037) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 129279037
• Molecular Formula: C27H33ClN6O
• Molecular Weight: 493.06 g/mol
• Exact Mass: 492.24
• IUPAC Name: 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C27H33ClN6O/c1-3-25(35)34-13-11-19(12-14-34)33(2)20-8-6-7-18(15-20)31-27-30-17-23(28)26(32-27)22-16-29-24-10-5-4-9-21(22)24/h3-5,9-10,16-20,29H,1,6-8,11-15H2,2H3,(H,30,31,32)/t18-,20+/m1/s1
• InChIKey: GKLXXBQQVKHZCW-QUCCMNQESA-N
• XLogP: 5.11
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 129279037) is 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.

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

The InChIKey is GKLXXBQQVKHZCW-QUCCMNQESA-N. The full InChI is InChI=1S/C27H33ClN6O/c1-3-25(35)34-13-11-19(12-14-34)33(2)20-8-6-7-18(15-20)31-27-30-17-23(28)26(32-27)22-16-29-24-10-5-4-9-21(22)24/h3-5,9-10,16-20,29H,1,6-8,11-15H2,2H3,(H,30,31,32)/t18-,20+/m1/s1.

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

1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.06 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129279037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).