7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine

C27H29ClFN7 — CID 71737391

IUPAC7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine
SMILESCCN1CCN(c2nc(C)cc(NCc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3F)n2)CC1
InChIInChI=1S/C27H29ClFN7/c1-3-35-10-12-36(13-11-35)27-32-18(2)14-26(34-27)31-17-19-15-21(5-7-23(19)29)33-24-8-9-30-25-16-20(28)4-6-22(24)25/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyBRGQEGPKFOOFQK-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.62
Rot. Bonds7

About 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine

7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine (PubChem CID 71737391) has the molecular formula C27H29ClFN7 and a molecular weight of 506.03 g/mol. Its IUPAC name is 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine
PubChem CID71737391
Molecular FormulaC27H29ClFN7
Molecular Weight506.03 g/mol
Exact Mass505.22
IUPAC Name7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine
SMILESCCN1CCN(c2nc(C)cc(NCc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3F)n2)CC1
InChIInChI=1S/C27H29ClFN7/c1-3-35-10-12-36(13-11-35)27-32-18(2)14-26(34-27)31-17-19-15-21(5-7-23(19)29)33-24-8-9-30-25-16-20(28)4-6-22(24)25/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyBRGQEGPKFOOFQK-UHFFFAOYSA-N
XLogP5.62
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine (CID 71737391) is 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine is CCN1CCN(c2nc(C)cc(NCc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3F)n2)CC1.
What is the InChIKey of 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The InChIKey is BRGQEGPKFOOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7/c1-3-35-10-12-36(13-11-35)27-32-18(2)14-26(34-27)31-17-19-15-21(5-7-23(19)29)33-24-8-9-30-25-16-20(28)4-6-22(24)25/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,30,33)(H,31,32,34).
What are the key properties of 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine?
7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine has a molecular weight of 506.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine is sourced from PubChem (CID 71737391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).