N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine

C28H26N6OS — CID 90113834

IUPACN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCCCC5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H26N6OS/c1-35-20-17-24-26(30-18-20)25(13-14-29-24)36-21-11-9-19(10-12-21)31-27-22-7-3-4-8-23(22)28(33-32-27)34-15-5-2-6-16-34/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3,(H,31,32)
InChIKeyLGTYPPMDAKQFJS-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.47
Rot. Bonds6

About N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine

N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine (PubChem CID 90113834) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine
PubChem CID90113834
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCCCC5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H26N6OS/c1-35-20-17-24-26(30-18-20)25(13-14-29-24)36-21-11-9-19(10-12-21)31-27-22-7-3-4-8-23(22)28(33-32-27)34-15-5-2-6-16-34/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3,(H,31,32)
InChIKeyLGTYPPMDAKQFJS-UHFFFAOYSA-N
XLogP6.47
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine (CID 90113834) is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine.
What is the SMILES notation for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The canonical SMILES for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine is COc1cnc2c(Sc3ccc(Nc4nnc(N5CCCCC5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The InChIKey is LGTYPPMDAKQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-35-20-17-24-26(30-18-20)25(13-14-29-24)36-21-11-9-19(10-12-21)31-27-22-7-3-4-8-23(22)28(33-32-27)34-15-5-2-6-16-34/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3,(H,31,32).
What are the key properties of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine has a molecular weight of 494.62 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine is sourced from PubChem (CID 90113834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).