7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide

C29H30ClN5O2 — CID 54584354

IUPAC7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN5O2/c1-18-11-19(2)13-20(12-18)24-16-33-26-15-25(30)22(29(36)35-27-6-9-31-17-34-27)14-23(26)28(24)37-10-7-21-5-3-4-8-32-21/h6,9,11-17,21,32H,3-5,7-8,10H2,1-2H3,(H,31,34,35,36)/t21-/m1/s1
InChIKeyBMJFEESLJOXGMQ-OAQYLSRUSA-N
MW516.05 g/mol
LogP6.13
Rot. Bonds7

About 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide

7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide (PubChem CID 54584354) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide
PubChem CID54584354
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN5O2/c1-18-11-19(2)13-20(12-18)24-16-33-26-15-25(30)22(29(36)35-27-6-9-31-17-34-27)14-23(26)28(24)37-10-7-21-5-3-4-8-32-21/h6,9,11-17,21,32H,3-5,7-8,10H2,1-2H3,(H,31,34,35,36)/t21-/m1/s1
InChIKeyBMJFEESLJOXGMQ-OAQYLSRUSA-N
XLogP6.13
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide (CID 54584354) is 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide is Cc1cc(C)cc(-c2cnc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide?
The InChIKey is BMJFEESLJOXGMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-18-11-19(2)13-20(12-18)24-16-33-26-15-25(30)22(29(36)35-27-6-9-31-17-34-27)14-23(26)28(24)37-10-7-21-5-3-4-8-32-21/h6,9,11-17,21,32H,3-5,7-8,10H2,1-2H3,(H,31,34,35,36)/t21-/m1/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide?
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide is sourced from PubChem (CID 54584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).