7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C21H27N5O5S — CID 66959337

IUPAC7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(NC[C@@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H27N5O5S/c1-13(27)11-23-15-6-5-14(9-18(15)32(4,29)30)16-10-17-19(21(28)26(2)12-24-17)20(25-16)22-7-8-31-3/h5-6,9-10,12-13,23,27H,7-8,11H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyHEPZLHGFWGTONU-CYBMUJFWSA-N
MW461.54 g/mol
LogP1.25
Rot. Bonds9

About 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959337) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959337
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(NC[C@@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H27N5O5S/c1-13(27)11-23-15-6-5-14(9-18(15)32(4,29)30)16-10-17-19(21(28)26(2)12-24-17)20(25-16)22-7-8-31-3/h5-6,9-10,12-13,23,27H,7-8,11H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyHEPZLHGFWGTONU-CYBMUJFWSA-N
XLogP1.25
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959337) is 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(NC[C@@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HEPZLHGFWGTONU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-13(27)11-23-15-6-5-14(9-18(15)32(4,29)30)16-10-17-19(21(28)26(2)12-24-17)20(25-16)22-7-8-31-3/h5-6,9-10,12-13,23,27H,7-8,11H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).