[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone

C25H29N3O3S — CID 118654268

IUPAC[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
SMILESCOc1ccccc1CCc1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1
InChIInChI=1S/C25H29N3O3S/c1-16-9-20(11-19(16)13-29)28-25-21(12-26-15-27-25)24(30)23-10-17(14-32-23)7-8-18-5-3-4-6-22(18)31-2/h3-6,10,12,14-16,19-20,29H,7-9,11,13H2,1-2H3,(H,26,27,28)/t16-,19+,20-/m0/s1
InChIKeyYBUHZMBUXFJSDX-DBVUQKKJSA-N
MW451.59 g/mol
LogP4.38
Rot. Bonds9

About [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone

[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone (PubChem CID 118654268) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
PubChem CID118654268
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
SMILESCOc1ccccc1CCc1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1
InChIInChI=1S/C25H29N3O3S/c1-16-9-20(11-19(16)13-29)28-25-21(12-26-15-27-25)24(30)23-10-17(14-32-23)7-8-18-5-3-4-6-22(18)31-2/h3-6,10,12,14-16,19-20,29H,7-9,11,13H2,1-2H3,(H,26,27,28)/t16-,19+,20-/m0/s1
InChIKeyYBUHZMBUXFJSDX-DBVUQKKJSA-N
XLogP4.38
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone with MolForge

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Related Compounds

[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
[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-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
CID 144991795
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone
CID 131745528
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
CID 118628996
[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone
CID 118639259
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315
[4-[(1R)-1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404508
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175360375

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone (CID 118654268) is [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone is COc1ccccc1CCc1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1.
What is the InChIKey of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone?
The InChIKey is YBUHZMBUXFJSDX-DBVUQKKJSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-16-9-20(11-19(16)13-29)28-25-21(12-26-15-27-25)24(30)23-10-17(14-32-23)7-8-18-5-3-4-6-22(18)31-2/h3-6,10,12,14-16,19-20,29H,7-9,11,13H2,1-2H3,(H,26,27,28)/t16-,19+,20-/m0/s1.
What are the key properties of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone?
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone has a molecular weight of 451.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone is sourced from PubChem (CID 118654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).