N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C24H33N5OS — CID 166944097

IUPACN-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCCCC(CCC)NC(=O)c1nc2c(Nc3ccc(C)cc3CC(C)C)ncnc2s1
InChIInChI=1S/C24H33N5OS/c1-6-8-18(9-7-2)27-22(30)24-29-20-21(25-14-26-23(20)31-24)28-19-11-10-16(5)13-17(19)12-15(3)4/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,27,30)(H,25,26,28)
InChIKeyISIVSEOGKDTZFT-UHFFFAOYSA-N
MW439.63 g/mol
LogP6.04
Rot. Bonds10

About N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 166944097) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID166944097
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC NameN-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCCCC(CCC)NC(=O)c1nc2c(Nc3ccc(C)cc3CC(C)C)ncnc2s1
InChIInChI=1S/C24H33N5OS/c1-6-8-18(9-7-2)27-22(30)24-29-20-21(25-14-26-23(20)31-24)28-19-11-10-16(5)13-17(19)12-15(3)4/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,27,30)(H,25,26,28)
InChIKeyISIVSEOGKDTZFT-UHFFFAOYSA-N
XLogP6.04
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-methyl-2-(2-methylpropyl)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944230
7-(2,4-dimethylanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944381
N-[1-(7-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)ethenyl]heptan-4-amine
CID 166944361
N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide
CID 166944076
5-methyl-2-(methylamino)-N-octan-4-ylbenzamide
CID 106027859
7-[(4-hydroxy-4-phenylbutyl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;hydrochloride
CID 139882646
7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390332
1-heptan-4-yl-3-(2-methoxy-4-methylphenyl)urea
CID 58607437
7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390485
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate
CID 146640949
2-hydrazinyl-4-methyl-N-octan-4-ylbenzamide
CID 106025859

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 166944097) is N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CCCC(CCC)NC(=O)c1nc2c(Nc3ccc(C)cc3CC(C)C)ncnc2s1.
What is the InChIKey of N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is ISIVSEOGKDTZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-6-8-18(9-7-2)27-22(30)24-29-20-21(25-14-26-23(20)31-24)28-19-11-10-16(5)13-17(19)12-15(3)4/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,27,30)(H,25,26,28).
What are the key properties of N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-7-[4-methyl-2-(2-methylpropyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 166944097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).