methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate

C25H23ClN6O4 — CID 162658824

IUPACmethyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)OC)cc2OC)ncc1Cl
InChIInChI=1S/C25H23ClN6O4/c1-27-23(33)16-7-4-5-8-18(16)29-22-17(26)14-28-25(31-22)30-19-11-10-15(13-21(19)35-2)32-12-6-9-20(32)24(34)36-3/h4-14H,1-3H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJTYMZSVMSFEYKO-UHFFFAOYSA-N
MW506.95 g/mol
LogP4.56
Rot. Bonds8

About methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate

methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate (PubChem CID 162658824) has the molecular formula C25H23ClN6O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
PubChem CID162658824
Molecular FormulaC25H23ClN6O4
Molecular Weight506.95 g/mol
Exact Mass506.15
IUPAC Namemethyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)OC)cc2OC)ncc1Cl
InChIInChI=1S/C25H23ClN6O4/c1-27-23(33)16-7-4-5-8-18(16)29-22-17(26)14-28-25(31-22)30-19-11-10-15(13-21(19)35-2)32-12-6-9-20(32)24(34)36-3/h4-14H,1-3H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJTYMZSVMSFEYKO-UHFFFAOYSA-N
XLogP4.56
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507901
2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507898
2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163505386
2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175480802
2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67066996
2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129257188
tert-butyl-[4-[[1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-methylpiperidin-4-yl]carbamoyl]phenyl]carbamic acid
CID 67172879
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate (CID 162658824) is methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)OC)cc2OC)ncc1Cl.
What is the InChIKey of methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate?
The InChIKey is JTYMZSVMSFEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O4/c1-27-23(33)16-7-4-5-8-18(16)29-22-17(26)14-28-25(31-22)30-19-11-10-15(13-21(19)35-2)32-12-6-9-20(32)24(34)36-3/h4-14H,1-3H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate?
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate has a molecular weight of 506.95 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 162658824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).