4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C27H33ClN6O2 — CID 85469031

IUPAC4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4Cl)cn3)cc2)CC1
InChIInChI=1S/C27H33ClN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyXFIGPGDHZFOHPG-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.17
Rot. Bonds9

About 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 85469031) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID85469031
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4Cl)cn3)cc2)CC1
InChIInChI=1S/C27H33ClN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyXFIGPGDHZFOHPG-UHFFFAOYSA-N
XLogP4.17
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 85469031) is 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4Cl)cn3)cc2)CC1.
What is the InChIKey of 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is XFIGPGDHZFOHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 509.05 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85469031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).