[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol

C21H26N6OS — CID 20741320

IUPAC[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCNc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIInChI=1S/C21H26N6OS/c28-15-18-6-2-11-27(18)12-3-8-22-16-4-1-5-17(14-16)25-21-24-9-7-19(26-21)20-23-10-13-29-20/h1,4-5,7,9-10,13-14,18,22,28H,2-3,6,8,11-12,15H2,(H,24,25,26)
InChIKeyNNNRUNMINIEAHZ-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.60
Rot. Bonds9

About [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol

[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol (PubChem CID 20741320) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
PubChem CID20741320
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCNc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIInChI=1S/C21H26N6OS/c28-15-18-6-2-11-27(18)12-3-8-22-16-4-1-5-17(14-16)25-21-24-9-7-19(26-21)20-23-10-13-29-20/h1,4-5,7,9-10,13-14,18,22,28H,2-3,6,8,11-12,15H2,(H,24,25,26)
InChIKeyNNNRUNMINIEAHZ-UHFFFAOYSA-N
XLogP3.60
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol 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-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
CID 59980730
[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 59698685
[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 59698683
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 20741362
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505
N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292069
N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10134251
N-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 142712821
N-[3-(2,3-dichlorophenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10157736
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10110093
N-[3-[4-(dimethylamino)phenyl]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292744

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol (CID 20741320) is [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol is OCC1CCCN1CCCNc1cccc(Nc2nccc(-c3nccs3)n2)c1.
What is the InChIKey of [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is NNNRUNMINIEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c28-15-18-6-2-11-27(18)12-3-8-22-16-4-1-5-17(14-16)25-21-24-9-7-19(26-21)20-23-10-13-29-20/h1,4-5,7,9-10,13-14,18,22,28H,2-3,6,8,11-12,15H2,(H,24,25,26).
What are the key properties of [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?
[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 410.55 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 20741320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).