N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide

C31H53N5O3 — CID 86269610

About N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide

N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 86269610) has the molecular formula C31H53N5O3 and a molecular weight of 543.80 g/mol. Its IUPAC name is N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide
• PubChem CID: 86269610
• Molecular Formula: C31H53N5O3
• Molecular Weight: 543.80 g/mol
• Exact Mass: 543.41
• IUPAC Name: N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide
• SMILES: COCCc1cc(N2CCN(CCC3CCC(NC(=O)C4CCC(O)CC4)CC3)C[C@H]2C)nc(C(C)(C)C)n1
• InChI: InChI=1S/C31H53N5O3/c1-22-21-35(17-18-36(22)28-20-26(15-19-39-5)33-30(34-28)31(2,3)4)16-14-23-6-10-25(11-7-23)32-29(38)24-8-12-27(37)13-9-24/h20,22-25,27,37H,6-19,21H2,1-5H3,(H,32,38)/t22-,23?,24?,25?,27?/m1/s1
• InChIKey: UDRZDLDHIYMICU-AQNOAHGYSA-N
• XLogP: 4.09
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide (CID 86269610) is N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide is COCCc1cc(N2CCN(CCC3CCC(NC(=O)C4CCC(O)CC4)CC3)C[C@H]2C)nc(C(C)(C)C)n1.

What is the InChIKey of N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide?

The InChIKey is UDRZDLDHIYMICU-AQNOAHGYSA-N. The full InChI is InChI=1S/C31H53N5O3/c1-22-21-35(17-18-36(22)28-20-26(15-19-39-5)33-30(34-28)31(2,3)4)16-14-23-6-10-25(11-7-23)32-29(38)24-8-12-27(37)13-9-24/h20,22-25,27,37H,6-19,21H2,1-5H3,(H,32,38)/t22-,23?,24?,25?,27?/m1/s1.

What are the key properties of N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide?

N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 543.80 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3R)-4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 86269610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).