5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine

C29H31ClN4O — CID 52936722

IUPAC5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(N)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H31ClN4O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3,(H2,31,34)/t22-/m1/s1
InChIKeyYSWXCSZXSAXHDX-JOCHJYFZSA-N
MW487.05 g/mol
LogP6.73
Rot. Bonds6

About 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine

5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine (PubChem CID 52936722) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine
PubChem CID52936722
Molecular FormulaC29H31ClN4O
Molecular Weight487.05 g/mol
Exact Mass486.22
IUPAC Name5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(N)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H31ClN4O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3,(H2,31,34)/t22-/m1/s1
InChIKeyYSWXCSZXSAXHDX-JOCHJYFZSA-N
XLogP6.73
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine?
The IUPAC name of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine (CID 52936722) is 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine.
What is the SMILES notation for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine?
The canonical SMILES for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(N)nc4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine?
The InChIKey is YSWXCSZXSAXHDX-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3,(H2,31,34)/t22-/m1/s1.
What are the key properties of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine?
5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine has a molecular weight of 487.05 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]pyridin-2-amine is sourced from PubChem (CID 52936722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).