2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one

C27H29F2N5O5S — CID 123702511

IUPAC2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CCOCC4)c(=O)c3c2)cc1NS(C)(=O)(O)c1ccc(F)cc1F
InChIInChI=1S/C27H29F2N5O5S/c1-38-25-23(33-40(2,36,37)24-6-4-19(28)13-21(24)29)12-18(14-31-25)17-3-5-22-20(11-17)26(35)34(27(30)32-22)15-16-7-9-39-10-8-16/h3-6,11-14,16H,7-10,15H2,1-2H3,(H2,30,32)(H2,33,36,37)
InChIKeyVUFNHWYCPQHPSV-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.06
Rot. Bonds7

About 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one

2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one (PubChem CID 123702511) has the molecular formula C27H29F2N5O5S and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one
PubChem CID123702511
Molecular FormulaC27H29F2N5O5S
Molecular Weight573.62 g/mol
Exact Mass573.19
IUPAC Name2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CCOCC4)c(=O)c3c2)cc1NS(C)(=O)(O)c1ccc(F)cc1F
InChIInChI=1S/C27H29F2N5O5S/c1-38-25-23(33-40(2,36,37)24-6-4-19(28)13-21(24)29)12-18(14-31-25)17-3-5-22-20(11-17)26(35)34(27(30)32-22)15-16-7-9-39-10-8-16/h3-6,11-14,16H,7-10,15H2,1-2H3,(H2,30,32)(H2,33,36,37)
InChIKeyVUFNHWYCPQHPSV-UHFFFAOYSA-N
XLogP4.06
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one (CID 123702511) is 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one is COc1ncc(-c2ccc3nc(N)n(CC4CCOCC4)c(=O)c3c2)cc1NS(C)(=O)(O)c1ccc(F)cc1F.
What is the InChIKey of 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one?
The InChIKey is VUFNHWYCPQHPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O5S/c1-38-25-23(33-40(2,36,37)24-6-4-19(28)13-21(24)29)12-18(14-31-25)17-3-5-22-20(11-17)26(35)34(27(30)32-22)15-16-7-9-39-10-8-16/h3-6,11-14,16H,7-10,15H2,1-2H3,(H2,30,32)(H2,33,36,37).
What are the key properties of 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one?
2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one has a molecular weight of 573.62 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[[(2,4-difluorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-3-(oxan-4-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 123702511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).