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

C26H35N7O — CID 44562736

IUPAC[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone
SMILESCCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C26H35N7O/c1-6-14-31(5)22-12-15-32(17-22)25(34)20-7-9-21(10-8-20)29-26-27-13-11-23(30-26)24-16-28-19(4)33(24)18(2)3/h7-11,13,16,18,22H,6,12,14-15,17H2,1-5H3,(H,27,29,30)/t22-/m0/s1
InChIKeyXIRBBABZYUQIMH-QFIPXVFZSA-N
MW461.61 g/mol
LogP4.53
Rot. Bonds8

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

[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 44562736) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone
PubChem CID44562736
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone
SMILESCCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C26H35N7O/c1-6-14-31(5)22-12-15-32(17-22)25(34)20-7-9-21(10-8-20)29-26-27-13-11-23(30-26)24-16-28-19(4)33(24)18(2)3/h7-11,13,16,18,22H,6,12,14-15,17H2,1-5H3,(H,27,29,30)/t22-/m0/s1
InChIKeyXIRBBABZYUQIMH-QFIPXVFZSA-N
XLogP4.53
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone (CID 44562736) is [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone is CCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1.
What is the InChIKey of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is XIRBBABZYUQIMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N7O/c1-6-14-31(5)22-12-15-32(17-22)25(34)20-7-9-21(10-8-20)29-26-27-13-11-23(30-26)24-16-28-19(4)33(24)18(2)3/h7-11,13,16,18,22H,6,12,14-15,17H2,1-5H3,(H,27,29,30)/t22-/m0/s1.
What are the key properties of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone?
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 461.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3S)-3-[methyl(propyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44562736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).