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

C37H43ClN8O5 — CID 67172879

IUPACtert-butyl-[4-[[1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-methylpiperidin-4-yl]carbamoyl]phenyl]carbamic acid
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C)(NC(=O)c4ccc(N(C(=O)O)C(C)(C)C)cc4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C37H43ClN8O5/c1-36(2,3)46(35(49)50)24-13-11-23(12-14-24)32(47)44-37(4)17-19-45(20-18-37)25-15-16-29(30(21-25)51-6)42-34-40-22-27(38)31(43-34)41-28-10-8-7-9-26(28)33(48)39-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,48)(H,44,47)(H,49,50)(H2,40,41,42,43)
InChIKeyCKIXMGPVZTVTDA-UHFFFAOYSA-N
MW715.26 g/mol
LogP7.06
Rot. Bonds10

About 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

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 (PubChem CID 67172879) has the molecular formula C37H43ClN8O5 and a molecular weight of 715.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl-[4-[[1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-methylpiperidin-4-yl]carbamoyl]phenyl]carbamic acid
PubChem CID67172879
Molecular FormulaC37H43ClN8O5
Molecular Weight715.26 g/mol
Exact Mass714.30
IUPAC Nametert-butyl-[4-[[1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-methylpiperidin-4-yl]carbamoyl]phenyl]carbamic acid
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C)(NC(=O)c4ccc(N(C(=O)O)C(C)(C)C)cc4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C37H43ClN8O5/c1-36(2,3)46(35(49)50)24-13-11-23(12-14-24)32(47)44-37(4)17-19-45(20-18-37)25-15-16-29(30(21-25)51-6)42-34-40-22-27(38)31(43-34)41-28-10-8-7-9-26(28)33(48)39-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,48)(H,44,47)(H,49,50)(H2,40,41,42,43)
InChIKeyCKIXMGPVZTVTDA-UHFFFAOYSA-N
XLogP7.06
TPSA161.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824
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
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-[[5-chloro-2-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182137
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C)(NC(=O)c4ccc(N(C(=O)O)C(C)(C)C)cc4)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is CKIXMGPVZTVTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN8O5/c1-36(2,3)46(35(49)50)24-13-11-23(12-14-24)32(47)44-37(4)17-19-45(20-18-37)25-15-16-29(30(21-25)51-6)42-34-40-22-27(38)31(43-34)41-28-10-8-7-9-26(28)33(48)39-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,48)(H,44,47)(H,49,50)(H2,40,41,42,43).
What are the key properties of 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?
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 has a molecular weight of 715.26 g/mol, XLogP of 7.06, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).