[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

C₂₇H₃₅N₇O — CID 154486131

About [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 154486131) has the molecular formula C₂₇H₃₅N₇O and a molecular weight of 473.63 g/mol. Its IUPAC name is [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 154486131
• Molecular Formula: C₂₇H₃₅N₇O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](N(C)C5CCC5)C4)cc3)n2)n1C(C)C
• InChI: InChI=1S/C27H35N7O/c1-18(2)34-19(3)29-16-25(34)24-12-14-28-27(31-24)30-21-10-8-20(9-11-21)26(35)33-15-13-23(17-33)32(4)22-6-5-7-22/h8-12,14,16,18,22-23H,5-7,13,15,17H2,1-4H3,(H,28,30,31)/t23-/m0/s1
• InChIKey: ZANDBFPMAWNUEM-QHCPKHFHSA-N
• XLogP: 4.67
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 154486131) is [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](N(C)C5CCC5)C4)cc3)n2)n1C(C)C.

What is the InChIKey of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is ZANDBFPMAWNUEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18(2)34-19(3)29-16-25(34)24-12-14-28-27(31-24)30-21-10-8-20(9-11-21)26(35)33-15-13-23(17-33)32(4)22-6-5-7-22/h8-12,14,16,18,22-23H,5-7,13,15,17H2,1-4H3,(H,28,30,31)/t23-/m0/s1.

What are the key properties of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?

[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 473.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 154486131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154486131 — identifiers, structure, computed properties (public domain)

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