[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C19H25N5O2S — CID 133298249

IUPAC[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(N4CCCC4CO)ncn3)CC2)s1
InChIInChI=1S/C19H25N5O2S/c1-14-4-5-16(27-14)19(26)23-9-7-22(8-10-23)17-11-18(21-13-20-17)24-6-2-3-15(24)12-25/h4-5,11,13,15,25H,2-3,6-10,12H2,1H3
InChIKeyPKEJISOCJVLICJ-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.77
Rot. Bonds4

About [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 133298249) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID133298249
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(N4CCCC4CO)ncn3)CC2)s1
InChIInChI=1S/C19H25N5O2S/c1-14-4-5-16(27-14)19(26)23-9-7-22(8-10-23)17-11-18(21-13-20-17)24-6-2-3-15(24)12-25/h4-5,11,13,15,25H,2-3,6-10,12H2,1H3
InChIKeyPKEJISOCJVLICJ-UHFFFAOYSA-N
XLogP1.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-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

4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 95763946
[(2S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 95763979
[(2S)-1-[6-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763977
1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356426
[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 100759265
1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95764100
(3S)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 95763836
[1-[6-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133300212
[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763994
[1-[6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133479701
[(2R)-1-[6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100838350
[1-[6-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 126798700

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 133298249) is [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(c3cc(N4CCCC4CO)ncn3)CC2)s1.
What is the InChIKey of [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is PKEJISOCJVLICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-14-4-5-16(27-14)19(26)23-9-7-22(8-10-23)17-11-18(21-13-20-17)24-6-2-3-15(24)12-25/h4-5,11,13,15,25H,2-3,6-10,12H2,1H3.
What are the key properties of [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 387.51 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 133298249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).