4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

C42H43N11O7 — CID 138706022

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C42H43N11O7/c1-5-52-31(19-27(50-52)22-11-12-22)46-37-35-24-18-30(59-4)25(33-20(2)51-60-21(33)3)17-28(24)45-36(35)48-38(49-37)40(56)44-16-7-6-15-43-26-10-8-9-23-34(26)42(58)53(41(23)57)29-13-14-32(54)47-39(29)55/h8-10,17-19,22,29,43H,5-7,11-16H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49)
InChIKeyMBZZRTJPOGHANP-UHFFFAOYSA-N
MW813.88 g/mol
LogP5.25
Rot. Bonds14

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 138706022) has the molecular formula C42H43N11O7 and a molecular weight of 813.88 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID138706022
Molecular FormulaC42H43N11O7
Molecular Weight813.88 g/mol
Exact Mass813.33
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C42H43N11O7/c1-5-52-31(19-27(50-52)22-11-12-22)46-37-35-24-18-30(59-4)25(33-20(2)51-60-21(33)3)17-28(24)45-36(35)48-38(49-37)40(56)44-16-7-6-15-43-26-10-8-9-23-34(26)42(58)53(41(23)57)29-13-14-32(54)47-39(29)55/h8-10,17-19,22,29,43H,5-7,11-16H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49)
InChIKeyMBZZRTJPOGHANP-UHFFFAOYSA-N
XLogP5.25
TPSA231.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.88
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide with MolForge

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Related Compounds

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
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
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-3-propan-2-ylpyrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340720
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340729
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,5-dimethylpyrazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340760
2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
CID 118340829
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340843
4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 131698639

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 138706022) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.
What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is MBZZRTJPOGHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N11O7/c1-5-52-31(19-27(50-52)22-11-12-22)46-37-35-24-18-30(59-4)25(33-20(2)51-60-21(33)3)17-28(24)45-36(35)48-38(49-37)40(56)44-16-7-6-15-43-26-10-8-9-23-34(26)42(58)53(41(23)57)29-13-14-32(54)47-39(29)55/h8-10,17-19,22,29,43H,5-7,11-16H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 813.88 g/mol, XLogP of 5.25, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 138706022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).