N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine

C28H32ClN9O — CID 44563210

IUPACN-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(c4nc(Nc5ccccc5)nc(N5CCOCC5)n4)CC3)ccnc2c1
InChIInChI=1S/C28H32ClN9O/c29-21-6-7-23-24(8-9-30-25(23)20-21)31-10-11-36-12-14-37(15-13-36)27-33-26(32-22-4-2-1-3-5-22)34-28(35-27)38-16-18-39-19-17-38/h1-9,20H,10-19H2,(H,30,31)(H,32,33,34,35)
InChIKeyISGGMZJJOJPZPD-UHFFFAOYSA-N
MW546.08 g/mol
LogP3.89
Rot. Bonds8

About N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine

N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine (PubChem CID 44563210) has the molecular formula C28H32ClN9O and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine
PubChem CID44563210
Molecular FormulaC28H32ClN9O
Molecular Weight546.08 g/mol
Exact Mass545.24
IUPAC NameN-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(c4nc(Nc5ccccc5)nc(N5CCOCC5)n4)CC3)ccnc2c1
InChIInChI=1S/C28H32ClN9O/c29-21-6-7-23-24(8-9-30-25(23)20-21)31-10-11-36-12-14-37(15-13-36)27-33-26(32-22-4-2-1-3-5-22)34-28(35-27)38-16-18-39-19-17-38/h1-9,20H,10-19H2,(H,30,31)(H,32,33,34,35)
InChIKeyISGGMZJJOJPZPD-UHFFFAOYSA-N
XLogP3.89
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.08
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine (CID 44563210) is N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCN3CCN(c4nc(Nc5ccccc5)nc(N5CCOCC5)n4)CC3)ccnc2c1.
What is the InChIKey of N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The InChIKey is ISGGMZJJOJPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN9O/c29-21-6-7-23-24(8-9-30-25(23)20-21)31-10-11-36-12-14-37(15-13-36)27-33-26(32-22-4-2-1-3-5-22)34-28(35-27)38-16-18-39-19-17-38/h1-9,20H,10-19H2,(H,30,31)(H,32,33,34,35).
What are the key properties of N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine?
N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine has a molecular weight of 546.08 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 44563210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).