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

C25H31N7O — CID 44562737

IUPAC[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](NC5CC5)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C25H31N7O/c1-16(2)32-17(3)27-14-23(32)22-10-12-26-25(30-22)29-20-6-4-18(5-7-20)24(33)31-13-11-21(15-31)28-19-8-9-19/h4-7,10,12,14,16,19,21,28H,8-9,11,13,15H2,1-3H3,(H,26,29,30)/t21-/m0/s1
InChIKeyRWVYOYMRKMXRCK-NRFANRHFSA-N
MW445.57 g/mol
LogP3.94
Rot. Bonds7

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

[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 44562737) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [(3S)-3-(cyclopropylamino)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-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID44562737
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](NC5CC5)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C25H31N7O/c1-16(2)32-17(3)27-14-23(32)22-10-12-26-25(30-22)29-20-6-4-18(5-7-20)24(33)31-13-11-21(15-31)28-19-8-9-19/h4-7,10,12,14,16,19,21,28H,8-9,11,13,15H2,1-3H3,(H,26,29,30)/t21-/m0/s1
InChIKeyRWVYOYMRKMXRCK-NRFANRHFSA-N
XLogP3.94
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(cyclopropylamino)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-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 44562737) is [(3S)-3-(cyclopropylamino)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-(cyclopropylamino)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-(cyclopropylamino)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](NC5CC5)C4)cc3)n2)n1C(C)C.
What is the InChIKey of [(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is RWVYOYMRKMXRCK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N7O/c1-16(2)32-17(3)27-14-23(32)22-10-12-26-25(30-22)29-20-6-4-18(5-7-20)24(33)31-13-11-21(15-31)28-19-8-9-19/h4-7,10,12,14,16,19,21,28H,8-9,11,13,15H2,1-3H3,(H,26,29,30)/t21-/m0/s1.
What are the key properties of [(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 445.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 44562737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).