2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C29H36ClN9 — CID 51040415

IUPAC2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C29H36ClN9/c1-3-38(4-2)19-16-32-27-35-28(37-29(36-27)39-17-6-5-7-18-39)34-23-11-9-22(10-12-23)33-25-14-15-31-26-20-21(30)8-13-24(25)26/h8-15,20H,3-7,16-19H2,1-2H3,(H,31,33)(H2,32,34,35,36,37)
InChIKeyDYGCNAYMPPFBJV-UHFFFAOYSA-N
MW546.12 g/mol
LogP6.30
Rot. Bonds11

About 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 51040415) has the molecular formula C29H36ClN9 and a molecular weight of 546.12 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID51040415
Molecular FormulaC29H36ClN9
Molecular Weight546.12 g/mol
Exact Mass545.28
IUPAC Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C29H36ClN9/c1-3-38(4-2)19-16-32-27-35-28(37-29(36-27)39-17-6-5-7-18-39)34-23-11-9-22(10-12-23)33-25-14-15-31-26-20-21(30)8-13-24(25)26/h8-15,20H,3-7,16-19H2,1-2H3,(H,31,33)(H2,32,34,35,36,37)
InChIKeyDYGCNAYMPPFBJV-UHFFFAOYSA-N
XLogP6.30
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.12
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 51040415) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is CCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCCCC2)n1.
What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is DYGCNAYMPPFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN9/c1-3-38(4-2)19-16-32-27-35-28(37-29(36-27)39-17-6-5-7-18-39)34-23-11-9-22(10-12-23)33-25-14-15-31-26-20-21(30)8-13-24(25)26/h8-15,20H,3-7,16-19H2,1-2H3,(H,31,33)(H2,32,34,35,36,37).
What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 546.12 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51040415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).