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

C21H24N6O3 — CID 66959497

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCC(=O)NC3)c2c1=O
InChIInChI=1S/C21H24N6O3/c1-21(2,30)16-6-4-12(9-22-16)14-8-15-18(20(29)27(3)11-24-15)19(26-14)25-13-5-7-17(28)23-10-13/h4,6,8-9,11,13,30H,5,7,10H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyJEKCBOCKNUYVOT-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.31
Rot. Bonds4

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

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959497) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959497
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCC(=O)NC3)c2c1=O
InChIInChI=1S/C21H24N6O3/c1-21(2,30)16-6-4-12(9-22-16)14-8-15-18(20(29)27(3)11-24-15)19(26-14)25-13-5-7-17(28)23-10-13/h4,6,8-9,11,13,30H,5,7,10H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyJEKCBOCKNUYVOT-UHFFFAOYSA-N
XLogP1.31
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one (CID 66959497) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCC(=O)NC3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JEKCBOCKNUYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-21(2,30)16-6-4-12(9-22-16)14-8-15-18(20(29)27(3)11-24-15)19(26-14)25-13-5-7-17(28)23-10-13/h4,6,8-9,11,13,30H,5,7,10H2,1-3H3,(H,23,28)(H,25,26).
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.46 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).