4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

About 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 118899426) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name	4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID	118899426
Molecular Formula	C28H35ClN6O2
Molecular Weight	523.08 g/mol
Exact Mass	522.25
IUPAC Name	4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILES	CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(C)c3)nc2)c(Cl)c(OC)c1
InChI	InChI=1S/C28H35ClN6O2/c1-17-10-23(8-9-24(17)35-15-18(2)33-19(3)16-35)34-28-31-13-20(14-32-28)6-7-21-11-22(27(36)30-4)12-25(37-5)26(21)29/h8-14,18-19,33H,6-7,15-16H2,1-5H3,(H,30,36)(H,31,32,34)/t18-,19+
InChIKey	BFMCNQIEWGKJQN-KDURUIRLSA-N
XLogP	4.52
TPSA	91.41 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 118899426) is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The canonical SMILES for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(C)c3)nc2)c(Cl)c(OC)c1.

What is the InChIKey of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The InChIKey is BFMCNQIEWGKJQN-KDURUIRLSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-17-10-23(8-9-24(17)35-15-18(2)33-19(3)16-35)34-28-31-13-20(14-32-28)6-7-21-11-22(27(36)30-4)12-25(37-5)26(21)29/h8-14,18-19,33H,6-7,15-16H2,1-5H3,(H,30,36)(H,31,32,34)/t18-,19+.

What are the key properties of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 523.08 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 118899426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).