7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine

C44H32N10S2 — CID 59376781

IUPAC7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ncnc7nc(C)ccc67)c5)cn4)ccc3Sc3ccccc3)ncnc2n1
InChIInChI=1S/C44H32N10S2/c1-27-13-17-33-41(51-27)47-25-49-43(33)53-35-21-29(15-19-39(35)55-31-9-5-3-6-10-31)37-23-46-38(24-45-37)30-16-20-40(56-32-11-7-4-8-12-32)36(22-30)54-44-34-18-14-28(2)52-42(34)48-26-50-44/h3-26H,1-2H3,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyKTPQDHZXQWQOEF-UHFFFAOYSA-N
MW764.94 g/mol
LogP10.89
Rot. Bonds10

About 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine

7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 59376781) has the molecular formula C44H32N10S2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID59376781
Molecular FormulaC44H32N10S2
Molecular Weight764.94 g/mol
Exact Mass764.23
IUPAC Name7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ncnc7nc(C)ccc67)c5)cn4)ccc3Sc3ccccc3)ncnc2n1
InChIInChI=1S/C44H32N10S2/c1-27-13-17-33-41(51-27)47-25-49-43(33)53-35-21-29(15-19-39(35)55-31-9-5-3-6-10-31)37-23-46-38(24-45-37)30-16-20-40(56-32-11-7-4-8-12-32)36(22-30)54-44-34-18-14-28(2)52-42(34)48-26-50-44/h3-26H,1-2H3,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyKTPQDHZXQWQOEF-UHFFFAOYSA-N
XLogP10.89
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine (CID 59376781) is 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine is Cc1ccc2c(Nc3cc(-c4cnc(-c5ccc(Sc6ccccc6)c(Nc6ncnc7nc(C)ccc67)c5)cn4)ccc3Sc3ccccc3)ncnc2n1.
What is the InChIKey of 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is KTPQDHZXQWQOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N10S2/c1-27-13-17-33-41(51-27)47-25-49-43(33)53-35-21-29(15-19-39(35)55-31-9-5-3-6-10-31)37-23-46-38(24-45-37)30-16-20-40(56-32-11-7-4-8-12-32)36(22-30)54-44-34-18-14-28(2)52-42(34)48-26-50-44/h3-26H,1-2H3,(H,47,49,51,53)(H,48,50,52,54).
What are the key properties of 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine?
7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 764.94 g/mol, XLogP of 10.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[5-[5-[3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-phenylsulfanylphenyl]pyrazin-2-yl]-2-phenylsulfanylphenyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59376781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).