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

C23H29N5O4S — CID 66959231

IUPAC3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(CN3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O4S/c1-15(2)25-22-21-19(24-14-27(3)23(21)29)12-18(26-22)16-5-6-17(20(11-16)33(4,30)31)13-28-7-9-32-10-8-28/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26)
InChIKeyPKJSXRDNMBDCOQ-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.05
Rot. Bonds6

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

3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959231) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959231
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(CN3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O4S/c1-15(2)25-22-21-19(24-14-27(3)23(21)29)12-18(26-22)16-5-6-17(20(11-16)33(4,30)31)13-28-7-9-32-10-8-28/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26)
InChIKeyPKJSXRDNMBDCOQ-UHFFFAOYSA-N
XLogP2.05
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959231) is 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(CN3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PKJSXRDNMBDCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-15(2)25-22-21-19(24-14-27(3)23(21)29)12-18(26-22)16-5-6-17(20(11-16)33(4,30)31)13-28-7-9-32-10-8-28/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26).
What are the key properties of 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.58 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).