4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol

C23H20N4OS — CID 57396651

IUPAC4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3nc(C4CC4)ccc23)c1
InChIInChI=1S/C23H20N4OS/c1-14-2-11-21(29-17-7-5-16(28)6-8-17)20(12-14)27-23-18-9-10-19(15-3-4-15)26-22(18)24-13-25-23/h2,5-13,15,28H,3-4H2,1H3,(H,24,25,26,27)
InChIKeyUUSMVRZIKCRMKC-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.81
Rot. Bonds5

About 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol

4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol (PubChem CID 57396651) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol
PubChem CID57396651
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3nc(C4CC4)ccc23)c1
InChIInChI=1S/C23H20N4OS/c1-14-2-11-21(29-17-7-5-16(28)6-8-17)20(12-14)27-23-18-9-10-19(15-3-4-15)26-22(18)24-13-25-23/h2,5-13,15,28H,3-4H2,1H3,(H,24,25,26,27)
InChIKeyUUSMVRZIKCRMKC-UHFFFAOYSA-N
XLogP5.81
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The IUPAC name of 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol (CID 57396651) is 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol.
What is the SMILES notation for 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The canonical SMILES for 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol is Cc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3nc(C4CC4)ccc23)c1.
What is the InChIKey of 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The InChIKey is UUSMVRZIKCRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-2-11-21(29-17-7-5-16(28)6-8-17)20(12-14)27-23-18-9-10-19(15-3-4-15)26-22(18)24-13-25-23/h2,5-13,15,28H,3-4H2,1H3,(H,24,25,26,27).
What are the key properties of 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol has a molecular weight of 400.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-cyclopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]sulfanylphenol is sourced from PubChem (CID 57396651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).