N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine

C17H14BrN5O2 — CID 3731179

IUPACN-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cc2[nH]c3c(Nc4ccc(Br)cn4)ncnc3c2cc1OC
InChIInChI=1S/C17H14BrN5O2/c1-24-12-5-10-11(6-13(12)25-2)22-16-15(10)20-8-21-17(16)23-14-4-3-9(18)7-19-14/h3-8,22H,1-2H3,(H,19,20,21,23)
InChIKeyXPVKRFHQXHYBDR-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.03
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine

N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 3731179) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID3731179
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC NameN-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cc2[nH]c3c(Nc4ccc(Br)cn4)ncnc3c2cc1OC
InChIInChI=1S/C17H14BrN5O2/c1-24-12-5-10-11(6-13(12)25-2)22-16-15(10)20-8-21-17(16)23-14-4-3-9(18)7-19-14/h3-8,22H,1-2H3,(H,19,20,21,23)
InChIKeyXPVKRFHQXHYBDR-UHFFFAOYSA-N
XLogP4.03
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dibromophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962103
N-(2,6-difluorophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962098
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 61374133
5-bromo-N-(5-chloro-2,4-dimethoxyphenyl)pyridin-2-amine
CID 61373201
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
5-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)pyridin-2-amine
CID 63463007
4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 19137129
N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 3791951
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
5-bromo-N-(3-ethyl-4-methoxyphenyl)pyridin-2-amine
CID 115146469
N-(4-bromo-2-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-amine
CID 24767185

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine (CID 3731179) is N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine is COc1cc2[nH]c3c(Nc4ccc(Br)cn4)ncnc3c2cc1OC.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is XPVKRFHQXHYBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-24-12-5-10-11(6-13(12)25-2)22-16-15(10)20-8-21-17(16)23-14-4-3-9(18)7-19-14/h3-8,22H,1-2H3,(H,19,20,21,23).
What are the key properties of N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine?
N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 400.24 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 3731179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).