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

C22H28N6O3 — CID 66959771

IUPAC5-[4-(2-hydroxyethyl)piperazin-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(N3CCN(CCO)CC3)c2c1=O
InChIInChI=1S/C22H28N6O3/c1-22(2,31)18-5-4-15(13-23-18)16-12-17-19(21(30)26(3)14-24-17)20(25-16)28-8-6-27(7-9-28)10-11-29/h4-5,12-14,29,31H,6-11H2,1-3H3
InChIKeyWZGOPFMWGLKVHD-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.73
Rot. Bonds5

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

5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959771) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959771
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5-[4-(2-hydroxyethyl)piperazin-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(N3CCN(CCO)CC3)c2c1=O
InChIInChI=1S/C22H28N6O3/c1-22(2,31)18-5-4-15(13-23-18)16-12-17-19(21(30)26(3)14-24-17)20(25-16)28-8-6-27(7-9-28)10-11-29/h4-5,12-14,29,31H,6-11H2,1-3H3
InChIKeyWZGOPFMWGLKVHD-UHFFFAOYSA-N
XLogP0.73
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959771) is 5-[4-(2-hydroxyethyl)piperazin-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-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperazin-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(N3CCN(CCO)CC3)c2c1=O.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WZGOPFMWGLKVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,31)18-5-4-15(13-23-18)16-12-17-19(21(30)26(3)14-24-17)20(25-16)28-8-6-27(7-9-28)10-11-29/h4-5,12-14,29,31H,6-11H2,1-3H3.
What are the key properties of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 424.51 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).