4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C27H27ClN6O2 — CID 25263742

IUPAC4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCCc1ccnc(Nc2nc(Nc3cc(C)c(-c4ccc(C(=O)NC)cc4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C27H27ClN6O2/c1-5-17-10-11-30-24(13-17)33-25-21(28)15-31-27(34-25)32-22-12-16(2)20(14-23(22)36-4)18-6-8-19(9-7-18)26(35)29-3/h6-15H,5H2,1-4H3,(H,29,35)(H2,30,31,32,33,34)
InChIKeyIHIPCIZDTYYMNQ-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.92
Rot. Bonds8

About 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25263742) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25263742
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCCc1ccnc(Nc2nc(Nc3cc(C)c(-c4ccc(C(=O)NC)cc4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C27H27ClN6O2/c1-5-17-10-11-30-24(13-17)33-25-21(28)15-31-27(34-25)32-22-12-16(2)20(14-23(22)36-4)18-6-8-19(9-7-18)26(35)29-3/h6-15H,5H2,1-4H3,(H,29,35)(H2,30,31,32,33,34)
InChIKeyIHIPCIZDTYYMNQ-UHFFFAOYSA-N
XLogP5.92
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25263742) is 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CCc1ccnc(Nc2nc(Nc3cc(C)c(-c4ccc(C(=O)NC)cc4)cc3OC)ncc2Cl)c1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is IHIPCIZDTYYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-5-17-10-11-30-24(13-17)33-25-21(28)15-31-27(34-25)32-22-12-16(2)20(14-23(22)36-4)18-6-8-19(9-7-18)26(35)29-3/h6-15H,5H2,1-4H3,(H,29,35)(H2,30,31,32,33,34).
What are the key properties of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 503.01 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25263742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).