3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C23H29N5O4S — CID 66958774

IUPAC3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O4S/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-4-6-18(7-5-17)33(30,31)13-10-28-8-11-32-12-9-28/h4-7,14-16H,8-13H2,1-3H3,(H,25,26)
InChIKeyBHRKDWQEFRIMLM-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.92
Rot. Bonds7

About 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958774) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66958774
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O4S/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-4-6-18(7-5-17)33(30,31)13-10-28-8-11-32-12-9-28/h4-7,14-16H,8-13H2,1-3H3,(H,25,26)
InChIKeyBHRKDWQEFRIMLM-UHFFFAOYSA-N
XLogP1.92
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66958774) is 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BHRKDWQEFRIMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-4-6-18(7-5-17)33(30,31)13-10-28-8-11-32-12-9-28/h4-7,14-16H,8-13H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.58 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).