N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine

C27H21BrN4OS — CID 141181464

IUPACN-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(OCc4ccc(Br)cc4)ccc3Sc3ccccc3)ncnc2n1
InChIInChI=1S/C27H21BrN4OS/c1-18-7-13-23-26(31-18)29-17-30-27(23)32-24-15-21(33-16-19-8-10-20(28)11-9-19)12-14-25(24)34-22-5-3-2-4-6-22/h2-15,17H,16H2,1H3,(H,29,30,31,32)
InChIKeyRVQGDVKXBSBZDD-UHFFFAOYSA-N
MW529.46 g/mol
LogP7.57
Rot. Bonds7

About N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine

N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 141181464) has the molecular formula C27H21BrN4OS and a molecular weight of 529.46 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID141181464
Molecular FormulaC27H21BrN4OS
Molecular Weight529.46 g/mol
Exact Mass528.06
IUPAC NameN-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(OCc4ccc(Br)cc4)ccc3Sc3ccccc3)ncnc2n1
InChIInChI=1S/C27H21BrN4OS/c1-18-7-13-23-26(31-18)29-17-30-27(23)32-24-15-21(33-16-19-8-10-20(28)11-9-19)12-14-25(24)34-22-5-3-2-4-6-22/h2-15,17H,16H2,1H3,(H,29,30,31,32)
InChIKeyRVQGDVKXBSBZDD-UHFFFAOYSA-N
XLogP7.57
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine (CID 141181464) is N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1ccc2c(Nc3cc(OCc4ccc(Br)cc4)ccc3Sc3ccccc3)ncnc2n1.
What is the InChIKey of N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is RVQGDVKXBSBZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4OS/c1-18-7-13-23-26(31-18)29-17-30-27(23)32-24-15-21(33-16-19-8-10-20(28)11-9-19)12-14-25(24)34-22-5-3-2-4-6-22/h2-15,17H,16H2,1H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine?
N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 529.46 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methoxy]-2-phenylsulfanylphenyl]-7-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 141181464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).