1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one

C30H34N6O3 — CID 165069882

IUPAC1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)C(C)(C)C)nc2[nH]c3cc(-c4c(C)coc4C)c(OC)cc3c12
InChIInChI=1S/C30H34N6O3/c1-8-36-23(13-20(35-36)17-9-10-17)32-28-25-18-12-22(38-7)19(24-15(2)14-39-16(24)3)11-21(18)31-27(25)33-29(34-28)26(37)30(4,5)6/h11-14,17H,8-10H2,1-7H3,(H2,31,32,33,34)
InChIKeyZGHPXABPDPINMQ-UHFFFAOYSA-N
MW526.64 g/mol
LogP7.06
Rot. Bonds7

About 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one

1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 165069882) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID165069882
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)C(C)(C)C)nc2[nH]c3cc(-c4c(C)coc4C)c(OC)cc3c12
InChIInChI=1S/C30H34N6O3/c1-8-36-23(13-20(35-36)17-9-10-17)32-28-25-18-12-22(38-7)19(24-15(2)14-39-16(24)3)11-21(18)31-27(25)33-29(34-28)26(37)30(4,5)6/h11-14,17H,8-10H2,1-7H3,(H2,31,32,33,34)
InChIKeyZGHPXABPDPINMQ-UHFFFAOYSA-N
XLogP7.06
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde
CID 145384626
N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 122508095
3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazole-1-carboxylic acid
CID 146190548
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 146561209
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706064
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706066
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138500943
1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone
CID 118340570
N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 130266147
N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 122508091
4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 146561210
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 157140235

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one (CID 165069882) is 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one is CCn1nc(C2CC2)cc1Nc1nc(C(=O)C(C)(C)C)nc2[nH]c3cc(-c4c(C)coc4C)c(OC)cc3c12.
What is the InChIKey of 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZGHPXABPDPINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-8-36-23(13-20(35-36)17-9-10-17)32-28-25-18-12-22(38-7)19(24-15(2)14-39-16(24)3)11-21(18)31-27(25)33-29(34-28)26(37)30(4,5)6/h11-14,17H,8-10H2,1-7H3,(H2,31,32,33,34).
What are the key properties of 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one?
1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 526.64 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 165069882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).