N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C29H31ClN6O3 — CID 126740128

IUPACN-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(OCCN(C)C)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Cl)c1CC2
InChIInChI=1S/C29H31ClN6O3/c1-18-6-5-7-22(30)26(18)33-28(37)21-12-13-36-24(21)11-8-19-17-31-29(34-27(19)36)32-23-10-9-20(16-25(23)38-4)39-15-14-35(2)3/h5-7,9-10,12-13,16-17H,8,11,14-15H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyCKTRAZZWFCBXQG-UHFFFAOYSA-N
MW547.06 g/mol
LogP5.27
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126740128) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID126740128
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(OCCN(C)C)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Cl)c1CC2
InChIInChI=1S/C29H31ClN6O3/c1-18-6-5-7-22(30)26(18)33-28(37)21-12-13-36-24(21)11-8-19-17-31-29(34-27(19)36)32-23-10-9-20(16-25(23)38-4)39-15-14-35(2)3/h5-7,9-10,12-13,16-17H,8,11,14-15H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyCKTRAZZWFCBXQG-UHFFFAOYSA-N
XLogP5.27
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039
N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739969
N-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632878
N-[3,5-diethyl-1-(oxetan-3-yl)pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739967
N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632877
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
2-(2,4-dimethoxyanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267735
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56645224
N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
CID 171834772
6-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849211
5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
CID 141139746
2-(dimethylamino)ethyl N-(2-chloro-6-methylphenyl)carbamate;hydrochloride
CID 138398477

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126740128) is N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(OCCN(C)C)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3Cl)c1CC2.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is CKTRAZZWFCBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-18-6-5-7-22(30)26(18)33-28(37)21-12-13-36-24(21)11-8-19-17-31-29(34-27(19)36)32-23-10-9-20(16-25(23)38-4)39-15-14-35(2)3/h5-7,9-10,12-13,16-17H,8,11,14-15H2,1-4H3,(H,33,37)(H,31,32,34).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126740128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).