5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C22H27N5O3 — CID 66959887

IUPAC5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCCC(CO)C3)c2c1=O
InChIInChI=1S/C22H27N5O3/c1-22(2,30)18-7-6-15(10-23-18)16-9-17-19(21(29)26(3)13-24-17)20(25-16)27-8-4-5-14(11-27)12-28/h6-7,9-10,13-14,28,30H,4-5,8,11-12H2,1-3H3
InChIKeyQLQFLMLBTBFUTF-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.83
Rot. Bonds4

About 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959887) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959887
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCCC(CO)C3)c2c1=O
InChIInChI=1S/C22H27N5O3/c1-22(2,30)18-7-6-15(10-23-18)16-9-17-19(21(29)26(3)13-24-17)20(25-16)27-8-4-5-14(11-27)12-28/h6-7,9-10,13-14,28,30H,4-5,8,11-12H2,1-3H3
InChIKeyQLQFLMLBTBFUTF-UHFFFAOYSA-N
XLogP1.83
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959887) is 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCCC(CO)C3)c2c1=O.
What is the InChIKey of 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QLQFLMLBTBFUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,30)18-7-6-15(10-23-18)16-9-17-19(21(29)26(3)13-24-17)20(25-16)27-8-4-5-14(11-27)12-28/h6-7,9-10,13-14,28,30H,4-5,8,11-12H2,1-3H3.
What are the key properties of 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).