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

C23H29N7O — CID 44562738

IUPAC[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C23H29N7O/c1-15(2)30-16(3)26-13-21(30)20-9-11-25-23(28-20)27-18-7-5-17(6-8-18)22(31)29-12-10-19(14-29)24-4/h5-9,11,13,15,19,24H,10,12,14H2,1-4H3,(H,25,27,28)/t19-/m0/s1
InChIKeyQTAXCQYCXMOZAD-IBGZPJMESA-N
MW419.53 g/mol
LogP3.41
Rot. Bonds6

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

[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 44562738) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is [(3S)-3-(methylamino)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-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID44562738
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C23H29N7O/c1-15(2)30-16(3)26-13-21(30)20-9-11-25-23(28-20)27-18-7-5-17(6-8-18)22(31)29-12-10-19(14-29)24-4/h5-9,11,13,15,19,24H,10,12,14H2,1-4H3,(H,25,27,28)/t19-/m0/s1
InChIKeyQTAXCQYCXMOZAD-IBGZPJMESA-N
XLogP3.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)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-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 44562738) is [(3S)-3-(methylamino)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-(methylamino)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-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is CN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1.
What is the InChIKey of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is QTAXCQYCXMOZAD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N7O/c1-15(2)30-16(3)26-13-21(30)20-9-11-25-23(28-20)27-18-7-5-17(6-8-18)22(31)29-12-10-19(14-29)24-4/h5-9,11,13,15,19,24H,10,12,14H2,1-4H3,(H,25,27,28)/t19-/m0/s1.
What are the key properties of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 419.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 44562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).