4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

C20H15N8S+ — CID 123180298

IUPAC4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESc1cc2c(Nc3ccc4ncsc4c3)nc(Nc3ccc4cn[nH]c4c3)[nH+]c2[nH]1
InChIInChI=1S/C20H14N8S/c1-2-12(7-16-11(1)9-23-28-16)25-20-26-18-14(5-6-21-18)19(27-20)24-13-3-4-15-17(8-13)29-10-22-15/h1-10H,(H,23,28)(H3,21,24,25,26,27)/p+1
InChIKeyYPNHVWVROKYBGB-UHFFFAOYSA-O
MW399.46 g/mol
LogP4.35
Rot. Bonds4

About 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (PubChem CID 123180298) has the molecular formula C20H15N8S+ and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
PubChem CID123180298
Molecular FormulaC20H15N8S+
Molecular Weight399.46 g/mol
Exact Mass399.11
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESc1cc2c(Nc3ccc4ncsc4c3)nc(Nc3ccc4cn[nH]c4c3)[nH+]c2[nH]1
InChIInChI=1S/C20H14N8S/c1-2-12(7-16-11(1)9-23-28-16)25-20-26-18-14(5-6-21-18)19(27-20)24-13-3-4-15-17(8-13)29-10-22-15/h1-10H,(H,23,28)(H3,21,24,25,26,27)/p+1
InChIKeyYPNHVWVROKYBGB-UHFFFAOYSA-O
XLogP4.35
TPSA108.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine with MolForge

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Related Compounds

6-N-imidazol-1-yl-4-N-(1H-indol-5-yl)-6-N-(3-phenylpropyl)thieno[3,2-d]pyrimidine-4,6-diamine
CID 44316744
6-N-(2-anilinoethyl)-4-N-(1H-indol-5-yl)-6-N-pyrrol-1-ylthieno[3,2-d]pyrimidine-4,6-diamine
CID 44316765
(1H-Indazol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382857
2-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)benzo[d]thiazol-5-amine
CID 24815998
N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564787
N2-(3-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44565013
N-(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)-1,3-benzothiazol-6-amine
CID 68778984
3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)-N-(thiazol-2-ylmethyl)-1H-indazol-5-amine
CID 135441185
6-[4-amino-3-(7-fluoro-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 145973949
6-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 145977679
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 11225077
N4-(4-(benzo[d]thiazol-2-yl)phenyl)-N2-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine
CID 44564747

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (CID 123180298) is 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is c1cc2c(Nc3ccc4ncsc4c3)nc(Nc3ccc4cn[nH]c4c3)[nH+]c2[nH]1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The InChIKey is YPNHVWVROKYBGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N8S/c1-2-12(7-16-11(1)9-23-28-16)25-20-26-18-14(5-6-21-18)19(27-20)24-13-3-4-15-17(8-13)29-10-22-15/h1-10H,(H,23,28)(H3,21,24,25,26,27)/p+1.
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine has a molecular weight of 399.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 123180298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).