7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine

C29H33ClFN9 — CID 25154808

IUPAC7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESFc1ccc(Nc2nc(N3CCCCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C29H33ClFN9/c30-21-4-9-24-25(10-11-32-26(24)20-21)33-12-15-38-16-18-40(19-17-38)29-36-27(34-23-7-5-22(31)6-8-23)35-28(37-29)39-13-2-1-3-14-39/h4-11,20H,1-3,12-19H2,(H,32,33)(H,34,35,36,37)
InChIKeyJDBATUYWGQZTEO-UHFFFAOYSA-N
MW562.10 g/mol
LogP5.18
Rot. Bonds8

About 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 25154808) has the molecular formula C29H33ClFN9 and a molecular weight of 562.10 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID25154808
Molecular FormulaC29H33ClFN9
Molecular Weight562.10 g/mol
Exact Mass561.25
IUPAC Name7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESFc1ccc(Nc2nc(N3CCCCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C29H33ClFN9/c30-21-4-9-24-25(10-11-32-26(24)20-21)33-12-15-38-16-18-40(19-17-38)29-36-27(34-23-7-5-22(31)6-8-23)35-28(37-29)39-13-2-1-3-14-39/h4-11,20H,1-3,12-19H2,(H,32,33)(H,34,35,36,37)
InChIKeyJDBATUYWGQZTEO-UHFFFAOYSA-N
XLogP5.18
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine (CID 25154808) is 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine is Fc1ccc(Nc2nc(N3CCCCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is JDBATUYWGQZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN9/c30-21-4-9-24-25(10-11-32-26(24)20-21)33-12-15-38-16-18-40(19-17-38)29-36-27(34-23-7-5-22(31)6-8-23)35-28(37-29)39-13-2-1-3-14-39/h4-11,20H,1-3,12-19H2,(H,32,33)(H,34,35,36,37).
What are the key properties of 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 562.10 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 25154808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).