7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one

C22H25N5O3 — CID 66958842

IUPAC7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(NC3CCC(=O)NC3)c2c1=O
InChIInChI=1S/C22H25N5O3/c1-22(2,30)14-6-4-13(5-7-14)16-10-17-19(21(29)27(3)12-24-17)20(26-16)25-15-8-9-18(28)23-11-15/h4-7,10,12,15,30H,8-9,11H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyXZPXJSDECWRDSJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.91
Rot. Bonds4

About 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one

7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958842) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66958842
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(NC3CCC(=O)NC3)c2c1=O
InChIInChI=1S/C22H25N5O3/c1-22(2,30)14-6-4-13(5-7-14)16-10-17-19(21(29)27(3)12-24-17)20(26-16)25-15-8-9-18(28)23-11-15/h4-7,10,12,15,30H,8-9,11H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyXZPXJSDECWRDSJ-UHFFFAOYSA-N
XLogP1.91
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one (CID 66958842) is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(NC3CCC(=O)NC3)c2c1=O.
What is the InChIKey of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XZPXJSDECWRDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,30)14-6-4-13(5-7-14)16-10-17-19(21(29)27(3)12-24-17)20(26-16)25-15-8-9-18(28)23-11-15/h4-7,10,12,15,30H,8-9,11H2,1-3H3,(H,23,28)(H,25,26).
What are the key properties of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).