2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine

C29H24ClFN6 — CID 53345295

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCN(c2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H24ClFN6/c1-36-9-11-37(12-10-36)28-7-4-19(18-34-28)20-13-21(17-32-16-20)24-15-27(25-14-22(30)5-6-26(25)31)35-29-23(24)3-2-8-33-29/h2-8,13-18H,9-12H2,1H3
InChIKeyDJQRVGPXRBKZMT-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.97
Rot. Bonds4

About 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53345295) has the molecular formula C29H24ClFN6 and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID53345295
Molecular FormulaC29H24ClFN6
Molecular Weight511.00 g/mol
Exact Mass510.17
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCN(c2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H24ClFN6/c1-36-9-11-37(12-10-36)28-7-4-19(18-34-28)20-13-21(17-32-16-20)24-15-27(25-14-22(30)5-6-26(25)31)35-29-23(24)3-2-8-33-29/h2-8,13-18H,9-12H2,1H3
InChIKeyDJQRVGPXRBKZMT-UHFFFAOYSA-N
XLogP5.97
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine (CID 53345295) is 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine is CN1CCN(c2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is DJQRVGPXRBKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6/c1-36-9-11-37(12-10-36)28-7-4-19(18-34-28)20-13-21(17-32-16-20)24-15-27(25-14-22(30)5-6-26(25)31)35-29-23(24)3-2-8-33-29/h2-8,13-18H,9-12H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 511.00 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53345295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).