7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine

C31H29ClFN7 — CID 155533169

IUPAC7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C31H29ClFN7/c1-21-17-30(40-15-13-39(14-16-40)25-5-3-2-4-6-25)38-31(36-21)35-20-22-18-24(8-10-27(22)33)37-28-11-12-34-29-19-23(32)7-9-26(28)29/h2-12,17-19H,13-16,20H2,1H3,(H,34,37)(H,35,36,38)
InChIKeyKDSZVLGBNGAVAZ-UHFFFAOYSA-N
MW554.07 g/mol
LogP6.81
Rot. Bonds7

About 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine

7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine (PubChem CID 155533169) has the molecular formula C31H29ClFN7 and a molecular weight of 554.07 g/mol. Its IUPAC name is 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine
PubChem CID155533169
Molecular FormulaC31H29ClFN7
Molecular Weight554.07 g/mol
Exact Mass553.22
IUPAC Name7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C31H29ClFN7/c1-21-17-30(40-15-13-39(14-16-40)25-5-3-2-4-6-25)38-31(36-21)35-20-22-18-24(8-10-27(22)33)37-28-11-12-34-29-19-23(32)7-9-26(28)29/h2-12,17-19H,13-16,20H2,1H3,(H,34,37)(H,35,36,38)
InChIKeyKDSZVLGBNGAVAZ-UHFFFAOYSA-N
XLogP6.81
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine (CID 155533169) is 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine is Cc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1.
What is the InChIKey of 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine?
The InChIKey is KDSZVLGBNGAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7/c1-21-17-30(40-15-13-39(14-16-40)25-5-3-2-4-6-25)38-31(36-21)35-20-22-18-24(8-10-27(22)33)37-28-11-12-34-29-19-23(32)7-9-26(28)29/h2-12,17-19H,13-16,20H2,1H3,(H,34,37)(H,35,36,38).
What are the key properties of 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine?
7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine has a molecular weight of 554.07 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-fluoro-3-[[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 155533169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).