2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine

C15H14N6O2S — CID 59020566

IUPAC2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(N)s4)c3c2cc1OC
InChIInChI=1S/C15H14N6O2S/c1-22-9-3-7-8(4-10(9)23-2)20-13-12(7)14(19-6-18-13)21-15-17-5-11(16)24-15/h3-6H,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyPKKLXCBHCPXFHD-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.91
Rot. Bonds4

About 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine

2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine (PubChem CID 59020566) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine
PubChem CID59020566
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(N)s4)c3c2cc1OC
InChIInChI=1S/C15H14N6O2S/c1-22-9-3-7-8(4-10(9)23-2)20-13-12(7)14(19-6-18-13)21-15-17-5-11(16)24-15/h3-6H,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyPKKLXCBHCPXFHD-UHFFFAOYSA-N
XLogP2.91
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-[5,6-Dimethoxy-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 56595785
7-[5,6-Dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 76336487
(6,7-Diethoxy-2-imidazol-1-ylmethyl-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10174272
(6,7-Diethoxy-quinazolin-4-yl)-(3-thiazol-5-yl-phenyl)-amine
CID 10309561
2-(5,6-Dimethoxy-1-methyl-1h-indol-3-yl)-1h-pyrrolo[2,3-b]pyridine
CID 22477349
6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine
CID 56948742
4,5-Dimethoxy-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 406818
6,7-dimethoxy-2-N-(2-phenylethyl)-4-N-(1,3-thiazol-2-ylmethyl)quinazoline-2,4-diamine
CID 44528832
N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532383
6,7-diethoxy-2-imidazol-1-yl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
CID 70691240
1-[5-[2-[(6,7-Dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
CID 166630835
4-(6,7-Dimethoxy-9H-1,3,9-triaza-fluoren-4-yl)-piperazine-1-carbothioic acid(benzo[1,3]dioxol-5-ylmethyl)-amide
CID 11237489

Frequently Asked Questions

What is the IUPAC name of 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine?
The IUPAC name of 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine (CID 59020566) is 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine?
The canonical SMILES for 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine is COc1cc2[nH]c3ncnc(Nc4ncc(N)s4)c3c2cc1OC.
What is the InChIKey of 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine?
The InChIKey is PKKLXCBHCPXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-22-9-3-7-8(4-10(9)23-2)20-13-12(7)14(19-6-18-13)21-15-17-5-11(16)24-15/h3-6H,16H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine?
2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine has a molecular weight of 342.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 59020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).