7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride

C17H20ClN5O2S — CID 139882646

IUPAC7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1nc2c(NCCCC(O)c3ccccc3)ncnc2s1.Cl
InChIInChI=1S/C17H19N5O2S.ClH/c1-18-15(24)17-22-13-14(20-10-21-16(13)25-17)19-9-5-8-12(23)11-6-3-2-4-7-11;/h2-4,6-7,10,12,23H,5,8-9H2,1H3,(H,18,24)(H,19,20,21);1H
InChIKeyCAGCXHTYLILZNQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.79
Rot. Bonds7

About 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride

7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride (PubChem CID 139882646) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride
PubChem CID139882646
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1nc2c(NCCCC(O)c3ccccc3)ncnc2s1.Cl
InChIInChI=1S/C17H19N5O2S.ClH/c1-18-15(24)17-22-13-14(20-10-21-16(13)25-17)19-9-5-8-12(23)11-6-3-2-4-7-11;/h2-4,6-7,10,12,23H,5,8-9H2,1H3,(H,18,24)(H,19,20,21);1H
InChIKeyCAGCXHTYLILZNQ-UHFFFAOYSA-N
XLogP2.79
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135333745
N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 144771453
N-(3-hydroxy-3-phenylpropyl)-2-phenylpyrimidine-5-carboxamide
CID 111471949
4-(ethylamino)-1-phenylbutan-1-ol
CID 23009158
3-(2-methoxyanilino)-1-phenylpropan-1-ol
CID 112510625
N-(3-hydroxy-3-phenylpropyl)-5-methylpyrazine-2-carboxamide
CID 111471624
2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80778733
N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944097
1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268799
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
5-methyl-1-phenylhexan-1-ol
CID 10997859

Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride?
The IUPAC name of 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride (CID 139882646) is 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride?
The canonical SMILES for 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride is CNC(=O)c1nc2c(NCCCC(O)c3ccccc3)ncnc2s1.Cl.
What is the InChIKey of 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride?
The InChIKey is CAGCXHTYLILZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S.ClH/c1-18-15(24)17-22-13-14(20-10-21-16(13)25-17)19-9-5-8-12(23)11-6-3-2-4-7-11;/h2-4,6-7,10,12,23H,5,8-9H2,1H3,(H,18,24)(H,19,20,21);1H.
What are the key properties of 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride?
7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride has a molecular weight of 393.90 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 139882646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).