N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C29H29BrN6O3 — CID 126740018

IUPACN-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Br)c1CC2
InChIInChI=1S/C29H29BrN6O3/c1-18-4-3-5-22(30)26(18)33-28(37)21-10-11-36-24(21)9-6-19-17-31-29(34-27(19)36)32-23-8-7-20(16-25(23)38-2)35-12-14-39-15-13-35/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyQFSNWRDPXYZLNW-UHFFFAOYSA-N
MW589.49 g/mol
LogP5.28
Rot. Bonds6

About N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126740018) has the molecular formula C29H29BrN6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID126740018
Molecular FormulaC29H29BrN6O3
Molecular Weight589.49 g/mol
Exact Mass588.15
IUPAC NameN-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Br)c1CC2
InChIInChI=1S/C29H29BrN6O3/c1-18-4-3-5-22(30)26(18)33-28(37)21-10-11-36-24(21)9-6-19-17-31-29(34-27(19)36)32-23-8-7-20(16-25(23)38-2)35-12-14-39-15-13-35/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyQFSNWRDPXYZLNW-UHFFFAOYSA-N
XLogP5.28
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126740018) is N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Br)c1CC2.
What is the InChIKey of N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is QFSNWRDPXYZLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O3/c1-18-4-3-5-22(30)26(18)33-28(37)21-10-11-36-24(21)9-6-19-17-31-29(34-27(19)36)32-23-8-7-20(16-25(23)38-2)35-12-14-39-15-13-35/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,33,37)(H,31,32,34).
What are the key properties of N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methylphenyl)-2-(2-methoxy-4-morpholin-4-ylanilino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126740018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).