[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

C23H24ClFN4O2S — CID 144770306

IUPAC[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cccc(Cn2cc(C(=O)c3cncnc3NC3CC(CSO)CC3F)cc2Cl)c1
InChIInChI=1S/C23H24ClFN4O2S/c1-14-3-2-4-15(5-14)10-29-11-17(8-21(29)24)22(30)18-9-26-13-27-23(18)28-20-7-16(12-32-31)6-19(20)25/h2-5,8-9,11,13,16,19-20,31H,6-7,10,12H2,1H3,(H,26,27,28)
InChIKeyGYMUNSSSCGAELM-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.25
Rot. Bonds8

About [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 144770306) has the molecular formula C23H24ClFN4O2S and a molecular weight of 474.99 g/mol. Its IUPAC name is [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID144770306
Molecular FormulaC23H24ClFN4O2S
Molecular Weight474.99 g/mol
Exact Mass474.13
IUPAC Name[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cccc(Cn2cc(C(=O)c3cncnc3NC3CC(CSO)CC3F)cc2Cl)c1
InChIInChI=1S/C23H24ClFN4O2S/c1-14-3-2-4-15(5-14)10-29-11-17(8-21(29)24)22(30)18-9-26-13-27-23(18)28-20-7-16(12-32-31)6-19(20)25/h2-5,8-9,11,13,16,19-20,31H,6-7,10,12H2,1H3,(H,26,27,28)
InChIKeyGYMUNSSSCGAELM-UHFFFAOYSA-N
XLogP5.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
CID 144769996
[(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991572
[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 144991343
[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 123631477
[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776
[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
CID 144769938
[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
N-methyl-5-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 160757758
[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 129253658
[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate
CID 144991465
[(1R,2R,3S,4S)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4S)-4-[[5-[5-chloro-1-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158748971

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (CID 144770306) is [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is Cc1cccc(Cn2cc(C(=O)c3cncnc3NC3CC(CSO)CC3F)cc2Cl)c1.
What is the InChIKey of [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is GYMUNSSSCGAELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2S/c1-14-3-2-4-15(5-14)10-29-11-17(8-21(29)24)22(30)18-9-26-13-27-23(18)28-20-7-16(12-32-31)6-19(20)25/h2-5,8-9,11,13,16,19-20,31H,6-7,10,12H2,1H3,(H,26,27,28).
What are the key properties of [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 474.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 144770306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).