N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine

C32H35N7O2 — CID 90388137

IUPACN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1
InChIInChI=1S/C32H35N7O2/c1-7-39(8-2)14-13-33-28-17-22(21-11-9-10-12-25(21)36-28)31-30-23-16-27(40-6)24(29-18(3)38-41-19(29)4)15-26(23)37-32(30)35-20(5)34-31/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,33,36)(H,34,35,37)
InChIKeyVPAIGNVALLIWPM-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.67
Rot. Bonds9

About N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine

N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 90388137) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID90388137
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC NameN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1
InChIInChI=1S/C32H35N7O2/c1-7-39(8-2)14-13-33-28-17-22(21-11-9-10-12-25(21)36-28)31-30-23-16-27(40-6)24(29-18(3)38-41-19(29)4)15-26(23)37-32(30)35-20(5)34-31/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,33,36)(H,34,35,37)
InChIKeyVPAIGNVALLIWPM-UHFFFAOYSA-N
XLogP6.67
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

I-Bet151
CID 52912189
4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido(4,5-b)indol-4-amine
CID 118340554
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 146018691
Bet-IN-1
CID 71258968
US9675697, Cpd. No. 68
CID 90395617
4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340684

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine (CID 90388137) is N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1.
What is the InChIKey of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is VPAIGNVALLIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-7-39(8-2)14-13-33-28-17-22(21-11-9-10-12-25(21)36-28)31-30-23-16-27(40-6)24(29-18(3)38-41-19(29)4)15-26(23)37-32(30)35-20(5)34-31/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,33,36)(H,34,35,37).
What are the key properties of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 549.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 90388137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).