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

C23H21ClN6O2 — CID 165039796

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H21ClN6O2/c1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-/m1/s1
InChIKeyXQUSSGWZBPXMPY-HXUWFJFHSA-N
MW448.91 g/mol
LogP4.20
Rot. Bonds6

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

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165039796) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165039796
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H21ClN6O2/c1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-/m1/s1
InChIKeyXQUSSGWZBPXMPY-HXUWFJFHSA-N
XLogP4.20
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Related Compounds

6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184089
2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 165039232
2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 164991546
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-dihydropyrrolo[1,2-c]imidazol-3-ol
CID 170094878
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 91864560
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610704
2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-dihydropyrrolo[1,2-c]imidazol-3-ol
CID 167109224
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[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-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165039796) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[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-chlorophenyl)-2-hydroxyethyl]-6-[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-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is XQUSSGWZBPXMPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 448.91 g/mol, XLogP of 4.20, 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-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165039796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).