1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone

C18H20ClN3O3S — CID 118654238

IUPAC1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl
InChIInChI=1S/C18H20ClN3O3S/c1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15/h5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22)/t9-,11+,12-/m0/s1
InChIKeyBBBMOLJQYBSRGX-WCQGTBRESA-N
MW393.90 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone

1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone (PubChem CID 118654238) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
PubChem CID118654238
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl
InChIInChI=1S/C18H20ClN3O3S/c1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15/h5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22)/t9-,11+,12-/m0/s1
InChIKeyBBBMOLJQYBSRGX-WCQGTBRESA-N
XLogP3.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654228
[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol
CID 159229244
[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane
CID 159499694
[4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 157352856
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide
CID 161384337
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
CID 118654268
[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654253
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 159460921
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
CID 159541879

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone?
The IUPAC name of 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone (CID 118654238) is 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone?
The canonical SMILES for 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone is CC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl.
What is the InChIKey of 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone?
The InChIKey is BBBMOLJQYBSRGX-WCQGTBRESA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15/h5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22)/t9-,11+,12-/m0/s1.
What are the key properties of 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone?
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone has a molecular weight of 393.90 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone is sourced from PubChem (CID 118654238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).