4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H38BrN5O — CID 166510464

About 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 166510464) has the molecular formula C27H38BrN5O and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 166510464
• Molecular Formula: C27H38BrN5O
• Molecular Weight: 528.54 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Nc3cccc(Br)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
• InChI: InChI=1S/C27H38BrN5O/c28-21-6-3-7-23(16-21)31-27-29-17-25(26(32-27)30-22-8-10-24(34)11-9-22)20-12-14-33(15-13-20)18-19-4-1-2-5-19/h3,6-7,16-17,19-20,22,24,34H,1-2,4-5,8-15,18H2,(H2,29,30,31,32)
• InChIKey: RJHOYFODONFBQL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 73.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 166510464) is 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cccc(Br)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1.

What is the InChIKey of 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is RJHOYFODONFBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN5O/c28-21-6-3-7-23(16-21)31-27-29-17-25(26(32-27)30-22-8-10-24(34)11-9-22)20-12-14-33(15-13-20)18-19-4-1-2-5-19/h3,6-7,16-17,19-20,22,24,34H,1-2,4-5,8-15,18H2,(H2,29,30,31,32).

What are the key properties of 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 528.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166510464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).