[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

C22H21ClFN3O2S — CID 144991343

IUPAC[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Cc2cccc(Cl)c2)s1)c1cncnc1NC1CC(CO)CC1F
InChIInChI=1S/C22H21ClFN3O2S/c23-15-3-1-2-13(6-15)7-16-4-5-20(30-16)21(29)17-10-25-12-26-22(17)27-19-9-14(11-28)8-18(19)24/h1-6,10,12,14,18-19,28H,7-9,11H2,(H,25,26,27)
InChIKeyQFVMOGHBZDGJMO-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.53
Rot. Bonds7

About [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 144991343) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID144991343
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Cc2cccc(Cl)c2)s1)c1cncnc1NC1CC(CO)CC1F
InChIInChI=1S/C22H21ClFN3O2S/c23-15-3-1-2-13(6-15)7-16-4-5-20(30-16)21(29)17-10-25-12-26-22(17)27-19-9-14(11-28)8-18(19)24/h1-6,10,12,14,18-19,28H,7-9,11H2,(H,25,26,27)
InChIKeyQFVMOGHBZDGJMO-UHFFFAOYSA-N
XLogP4.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 166791540
[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 144770306
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 139354144
N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 118647944
[(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid
CID 139343130
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628882
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 159460921
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
CID 175160650
[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
CID 144769996

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (CID 144991343) is [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is O=C(c1ccc(Cc2cccc(Cl)c2)s1)c1cncnc1NC1CC(CO)CC1F.
What is the InChIKey of [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is QFVMOGHBZDGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c23-15-3-1-2-13(6-15)7-16-4-5-20(30-16)21(29)17-10-25-12-26-22(17)27-19-9-14(11-28)8-18(19)24/h1-6,10,12,14,18-19,28H,7-9,11H2,(H,25,26,27).
What are the key properties of [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?
[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 445.95 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 144991343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).