(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide

C24H30FN7O — CID 44578694

IUPAC(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-19(25)13-27-24(29-22)28-17-8-10-18(11-9-17)31-12-6-7-20(31)23(33)30(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,27,28,29)/t20-/m0/s1
InChIKeyQJQJQFTXPSNLML-FQEVSTJZSA-N
MW451.55 g/mol
LogP4.17
Rot. Bonds6

About (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 44578694) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID44578694
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-19(25)13-27-24(29-22)28-17-8-10-18(11-9-17)31-12-6-7-20(31)23(33)30(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,27,28,29)/t20-/m0/s1
InChIKeyQJQJQFTXPSNLML-FQEVSTJZSA-N
XLogP4.17
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 44578694) is (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide is Cc1ncc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C.
What is the InChIKey of (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is QJQJQFTXPSNLML-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-19(25)13-27-24(29-22)28-17-8-10-18(11-9-17)31-12-6-7-20(31)23(33)30(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44578694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).