7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

C24H29N5O5S — CID 66959387

IUPAC7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCC[C@@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O
InChIInChI=1S/C24H29N5O5S/c1-28-14-25-19-11-18(27-23(22(19)24(28)31)26-16-7-9-34-13-16)15-5-6-20(21(10-15)35(2,32)33)29-8-3-4-17(29)12-30/h5-6,10-11,14,16-17,30H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t16-,17-/m1/s1
InChIKeySZIFZOFPRKQZHR-IAGOWNOFSA-N
MW499.59 g/mol
LogP1.56
Rot. Bonds6

About 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959387) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959387
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCC[C@@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O
InChIInChI=1S/C24H29N5O5S/c1-28-14-25-19-11-18(27-23(22(19)24(28)31)26-16-7-9-34-13-16)15-5-6-20(21(10-15)35(2,32)33)29-8-3-4-17(29)12-30/h5-6,10-11,14,16-17,30H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t16-,17-/m1/s1
InChIKeySZIFZOFPRKQZHR-IAGOWNOFSA-N
XLogP1.56
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 66959387) is 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCC[C@@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O.
What is the InChIKey of 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SZIFZOFPRKQZHR-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-28-14-25-19-11-18(27-23(22(19)24(28)31)26-16-7-9-34-13-16)15-5-6-20(21(10-15)35(2,32)33)29-8-3-4-17(29)12-30/h5-6,10-11,14,16-17,30H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t16-,17-/m1/s1.
What are the key properties of 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 499.59 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).