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

C48H54FN11O9 — CID 147427862

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2(F)CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
InChIInChI=1S/C48H54FN11O9/c1-5-59-36(25-34(57-59)29-11-12-29)53-42-40-32-23-26(2)31(38-27(3)58-69-28(38)4)24-35(32)52-41(40)55-43(56-42)44(62)51-16-8-18-67-20-22-68-21-19-66-17-7-15-50-33-10-6-9-30-39(33)46(64)60(45(30)63)48(49)14-13-37(61)54-47(48)65/h6,9-10,23-25,29,50H,5,7-8,11-22H2,1-4H3,(H,51,62)(H,54,61,65)(H2,52,53,55,56)
InChIKeyDTTDAFFVAOADSW-UHFFFAOYSA-N
MW948.03 g/mol
LogP5.90
Rot. Bonds22

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 147427862) has the molecular formula C48H54FN11O9 and a molecular weight of 948.03 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID147427862
Molecular FormulaC48H54FN11O9
Molecular Weight948.03 g/mol
Exact Mass947.41
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2(F)CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
InChIInChI=1S/C48H54FN11O9/c1-5-59-36(25-34(57-59)29-11-12-29)53-42-40-32-23-26(2)31(38-27(3)58-69-28(38)4)24-35(32)52-41(40)55-43(56-42)44(62)51-16-8-18-67-20-22-68-21-19-66-17-7-15-50-33-10-6-9-30-39(33)46(64)60(45(30)63)48(49)14-13-37(61)54-47(48)65/h6,9-10,23-25,29,50H,5,7-8,11-22H2,1-4H3,(H,51,62)(H,54,61,65)(H2,52,53,55,56)
InChIKeyDTTDAFFVAOADSW-UHFFFAOYSA-N
XLogP5.90
TPSA249.82 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.03
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 147427862) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2(F)CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.
What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is DTTDAFFVAOADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN11O9/c1-5-59-36(25-34(57-59)29-11-12-29)53-42-40-32-23-26(2)31(38-27(3)58-69-28(38)4)24-35(32)52-41(40)55-43(56-42)44(62)51-16-8-18-67-20-22-68-21-19-66-17-7-15-50-33-10-6-9-30-39(33)46(64)60(45(30)63)48(49)14-13-37(61)54-47(48)65/h6,9-10,23-25,29,50H,5,7-8,11-22H2,1-4H3,(H,51,62)(H,54,61,65)(H2,52,53,55,56).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 948.03 g/mol, XLogP of 5.90, 22 rotatable bonds, 5 hydrogen bond donors, and 16 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-[3-[2-[2-[3-[[2-(3-fluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 147427862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).