[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

C27H28N6O2 — CID 129454878

About [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 129454878) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 129454878
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
• SMILES: COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)cc1
• InChI: InChI=1S/C27H28N6O2/c1-35-23-9-7-20(8-10-23)24-15-30-27(28)31-25(24)22-6-3-12-33(17-22)26(34)21-5-2-4-19(14-21)16-32-13-11-29-18-32/h2,4-5,7-11,13-15,18,22H,3,6,12,16-17H2,1H3,(H2,28,30,31)/t22-/m0/s1
• InChIKey: GJTLOLWPGBKEHK-QFIPXVFZSA-N
• XLogP: 4.00
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (CID 129454878) is [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)cc1.

What is the InChIKey of [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?

The InChIKey is GJTLOLWPGBKEHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-35-23-9-7-20(8-10-23)24-15-30-27(28)31-25(24)22-6-3-12-33(17-22)26(34)21-5-2-4-19(14-21)16-32-13-11-29-18-32/h2,4-5,7-11,13-15,18,22H,3,6,12,16-17H2,1H3,(H2,28,30,31)/t22-/m0/s1.

What are the key properties of [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?

[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129454878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).