N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine

C23H28N6S — CID 176918997

IUPACN-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine
SMILESCc1cc2ncccc2cc1Nc1ncc2c(C)nn(C3CCS(C)(C)CC3)c2n1
InChIInChI=1S/C23H28N6S/c1-15-12-21-17(6-5-9-24-21)13-20(15)26-23-25-14-19-16(2)28-29(22(19)27-23)18-7-10-30(3,4)11-8-18/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3,(H,25,26,27)
InChIKeyVODXCADVCABXQM-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.13
Rot. Bonds3

About N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine

N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine (PubChem CID 176918997) has the molecular formula C23H28N6S and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine.

Molecular Properties

Compound NameN-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine
PubChem CID176918997
Molecular FormulaC23H28N6S
Molecular Weight420.59 g/mol
Exact Mass420.21
IUPAC NameN-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine
SMILESCc1cc2ncccc2cc1Nc1ncc2c(C)nn(C3CCS(C)(C)CC3)c2n1
InChIInChI=1S/C23H28N6S/c1-15-12-21-17(6-5-9-24-21)13-20(15)26-23-25-14-19-16(2)28-29(22(19)27-23)18-7-10-30(3,4)11-8-18/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3,(H,25,26,27)
InChIKeyVODXCADVCABXQM-UHFFFAOYSA-N
XLogP5.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
CID 9998128
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
1-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11541348
(1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine
CID 44279444
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
kinase inhibitor 2 [PMID: 30199702]
CID 134813913
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
CID 156022479
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine?
The IUPAC name of N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine (CID 176918997) is N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine.
What is the SMILES notation for N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine?
The canonical SMILES for N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine is Cc1cc2ncccc2cc1Nc1ncc2c(C)nn(C3CCS(C)(C)CC3)c2n1.
What is the InChIKey of N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine?
The InChIKey is VODXCADVCABXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6S/c1-15-12-21-17(6-5-9-24-21)13-20(15)26-23-25-14-19-16(2)28-29(22(19)27-23)18-7-10-30(3,4)11-8-18/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3,(H,25,26,27).
What are the key properties of N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine?
N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine has a molecular weight of 420.59 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine is sourced from PubChem (CID 176918997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).