N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine

C50H48N8S2 — CID 46842194

IUPACN-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(N4CCN(c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)CC4)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C50H48N8S2/c1-33(2)41-19-17-39-43(23-25-51-49(39)55-41)53-45-31-35(15-21-47(45)59-37-11-7-5-8-12-37)57-27-29-58(30-28-57)36-16-22-48(60-38-13-9-6-10-14-38)46(32-36)54-44-24-26-52-50-40(44)18-20-42(56-50)34(3)4/h5-26,31-34H,27-30H2,1-4H3,(H,51,53,55)(H,52,54,56)
InChIKeyFKZDJQZCOXEUQM-UHFFFAOYSA-N
MW825.12 g/mol
LogP12.94
Rot. Bonds12

About N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine

N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine (PubChem CID 46842194) has the molecular formula C50H48N8S2 and a molecular weight of 825.12 g/mol. Its IUPAC name is N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
PubChem CID46842194
Molecular FormulaC50H48N8S2
Molecular Weight825.12 g/mol
Exact Mass824.34
IUPAC NameN-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(N4CCN(c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)CC4)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C50H48N8S2/c1-33(2)41-19-17-39-43(23-25-51-49(39)55-41)53-45-31-35(15-21-47(45)59-37-11-7-5-8-12-37)57-27-29-58(30-28-57)36-16-22-48(60-38-13-9-6-10-14-38)46(32-36)54-44-24-26-52-50-40(44)18-20-42(56-50)34(3)4/h5-26,31-34H,27-30H2,1-4H3,(H,51,53,55)(H,52,54,56)
InChIKeyFKZDJQZCOXEUQM-UHFFFAOYSA-N
XLogP12.94
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The IUPAC name of N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine (CID 46842194) is N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine.
What is the SMILES notation for N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The canonical SMILES for N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine is CC(C)c1ccc2c(Nc3cc(N4CCN(c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)CC4)ccc3Sc3ccccc3)ccnc2n1.
What is the InChIKey of N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The InChIKey is FKZDJQZCOXEUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N8S2/c1-33(2)41-19-17-39-43(23-25-51-49(39)55-41)53-45-31-35(15-21-47(45)59-37-11-7-5-8-12-37)57-27-29-58(30-28-57)36-16-22-48(60-38-13-9-6-10-14-38)46(32-36)54-44-24-26-52-50-40(44)18-20-42(56-50)34(3)4/h5-26,31-34H,27-30H2,1-4H3,(H,51,53,55)(H,52,54,56).
What are the key properties of N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine has a molecular weight of 825.12 g/mol, XLogP of 12.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenylsulfanyl-5-[4-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]piperazin-1-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine is sourced from PubChem (CID 46842194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).