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

C27H33ClN6O2 — CID 86304165

IUPAC4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C27H33ClN6O2/c1-17-15-34(16-18(2)32-17)23-9-7-22(8-10-23)33-27-30-13-19(14-31-27)5-6-20-11-21(26(35)29-3)12-24(36-4)25(20)28/h7-14,17-18,32H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,31,33)/t17-,18+
InChIKeyLVQABCJAWBLTAO-HDICACEKSA-N
MW509.05 g/mol
LogP4.21
Rot. Bonds8

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

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 86304165) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID86304165
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C27H33ClN6O2/c1-17-15-34(16-18(2)32-17)23-9-7-22(8-10-23)33-27-30-13-19(14-31-27)5-6-20-11-21(26(35)29-3)12-24(36-4)25(20)28/h7-14,17-18,32H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,31,33)/t17-,18+
InChIKeyLVQABCJAWBLTAO-HDICACEKSA-N
XLogP4.21
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]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]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 86304165) is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]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]anilino]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]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is LVQABCJAWBLTAO-HDICACEKSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-17-15-34(16-18(2)32-17)23-9-7-22(8-10-23)33-27-30-13-19(14-31-27)5-6-20-11-21(26(35)29-3)12-24(36-4)25(20)28/h7-14,17-18,32H,5-6,15-16H2,1-4H3,(H,29,35)(H,30,31,33)/t17-,18+.
What are the key properties of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 509.05 g/mol, XLogP of 4.21, 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]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 86304165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).