2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C43H51ClN10O5 — CID 170182170

IUPAC2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(N3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)C(C)C3)cc2OC)ncc1Cl
InChIInChI=1S/C43H51ClN10O5/c1-26-21-35(49-43-46-23-32(44)40(51-43)48-33-8-6-5-7-31(33)41(57)45-3)37(59-4)22-36(26)53-19-20-54(27(2)24-53)39(56)25-52-17-15-29(16-18-52)28-9-11-30(12-10-28)47-34-13-14-38(55)50-42(34)58/h5-12,21-23,27,29,34,47H,13-20,24-25H2,1-4H3,(H,45,57)(H,50,55,58)(H2,46,48,49,51)
InChIKeyYKQIRBBSNUQMFZ-UHFFFAOYSA-N
MW823.40 g/mol
LogP5.43
Rot. Bonds12

About 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 170182170) has the molecular formula C43H51ClN10O5 and a molecular weight of 823.40 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID170182170
Molecular FormulaC43H51ClN10O5
Molecular Weight823.40 g/mol
Exact Mass822.37
IUPAC Name2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(N3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)C(C)C3)cc2OC)ncc1Cl
InChIInChI=1S/C43H51ClN10O5/c1-26-21-35(49-43-46-23-32(44)40(51-43)48-33-8-6-5-7-31(33)41(57)45-3)37(59-4)22-36(26)53-19-20-54(27(2)24-53)39(56)25-52-17-15-29(16-18-52)28-9-11-30(12-10-28)47-34-13-14-38(55)50-42(34)58/h5-12,21-23,27,29,34,47H,13-20,24-25H2,1-4H3,(H,45,57)(H,50,55,58)(H2,46,48,49,51)
InChIKeyYKQIRBBSNUQMFZ-UHFFFAOYSA-N
XLogP5.43
TPSA173.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.40
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide
CID 170181981
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
N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
CID 170182168
3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170182110
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
3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170181731
N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
CID 170181972
3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170181701
3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170182085
3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione
CID 170182058
N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
CID 170181992
3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione
CID 172541459

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 170182170) is 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(N3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)C(C)C3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is YKQIRBBSNUQMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN10O5/c1-26-21-35(49-43-46-23-32(44)40(51-43)48-33-8-6-5-7-31(33)41(57)45-3)37(59-4)22-36(26)53-19-20-54(27(2)24-53)39(56)25-52-17-15-29(16-18-52)28-9-11-30(12-10-28)47-34-13-14-38(55)50-42(34)58/h5-12,21-23,27,29,34,47H,13-20,24-25H2,1-4H3,(H,45,57)(H,50,55,58)(H2,46,48,49,51).
What are the key properties of 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 823.40 g/mol, XLogP of 5.43, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]-3-methylpiperazin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 170182170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).