2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C24H22ClFN6O2 — CID 165067335

IUPAC2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C24H22ClFN6O2/c1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-19(26)18(25)9-15/h3-11,20,33H,12-13H2,1-2H3,(H,27,28,29)/t20-/m1/s1
InChIKeyULIWUOWJJDRKLS-HXUWFJFHSA-N
MW480.93 g/mol
LogP4.65
Rot. Bonds6

About 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165067335) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165067335
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C24H22ClFN6O2/c1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-19(26)18(25)9-15/h3-11,20,33H,12-13H2,1-2H3,(H,27,28,29)/t20-/m1/s1
InChIKeyULIWUOWJJDRKLS-HXUWFJFHSA-N
XLogP4.65
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165067335) is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is ULIWUOWJJDRKLS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-19(26)18(25)9-15/h3-11,20,33H,12-13H2,1-2H3,(H,27,28,29)/t20-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 480.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165067335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).