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

C50H42N8S2 — CID 46842193

IUPACN-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)cn4)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C50H42N8S2/c1-31(2)39-19-17-37-41(23-25-51-49(37)57-39)55-43-27-33(15-21-47(43)59-35-11-7-5-8-12-35)45-29-54-46(30-53-45)34-16-22-48(60-36-13-9-6-10-14-36)44(28-34)56-42-24-26-52-50-38(42)18-20-40(58-50)32(3)4/h5-32H,1-4H3,(H,51,55,57)(H,52,56,58)
InChIKeyMRCGEPGSHWORFJ-UHFFFAOYSA-N
MW819.08 g/mol
LogP13.73
Rot. Bonds12

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

N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine (PubChem CID 46842193) has the molecular formula C50H42N8S2 and a molecular weight of 819.08 g/mol. Its IUPAC name is N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
PubChem CID46842193
Molecular FormulaC50H42N8S2
Molecular Weight819.08 g/mol
Exact Mass818.30
IUPAC NameN-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)cn4)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C50H42N8S2/c1-31(2)39-19-17-37-41(23-25-51-49(37)57-39)55-43-27-33(15-21-47(43)59-35-11-7-5-8-12-35)45-29-54-46(30-53-45)34-16-22-48(60-36-13-9-6-10-14-36)44(28-34)56-42-24-26-52-50-38(42)18-20-40(58-50)32(3)4/h5-32H,1-4H3,(H,51,55,57)(H,52,56,58)
InChIKeyMRCGEPGSHWORFJ-UHFFFAOYSA-N
XLogP13.73
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.08
LogP ≤ 513.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-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-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The IUPAC name of N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine (CID 46842193) is N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine.
What is the SMILES notation for N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The canonical SMILES for N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine is CC(C)c1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ccnc7nc(C(C)C)ccc67)c5)cn4)ccc3Sc3ccccc3)ccnc2n1.
What is the InChIKey of N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
The InChIKey is MRCGEPGSHWORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N8S2/c1-31(2)39-19-17-37-41(23-25-51-49(37)57-39)55-43-27-33(15-21-47(43)59-35-11-7-5-8-12-35)45-29-54-46(30-53-45)34-16-22-48(60-36-13-9-6-10-14-36)44(28-34)56-42-24-26-52-50-38(42)18-20-40(58-50)32(3)4/h5-32H,1-4H3,(H,51,55,57)(H,52,56,58).
What are the key properties of N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine?
N-[2-phenylsulfanyl-5-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine has a molecular weight of 819.08 g/mol, XLogP of 13.73, 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-[5-[4-phenylsulfanyl-3-[(7-propan-2-yl-1,8-naphthyridin-4-yl)amino]phenyl]pyrazin-2-yl]phenyl]-7-propan-2-yl-1,8-naphthyridin-4-amine is sourced from PubChem (CID 46842193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).