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

C22H21N5O3 — CID 66959783

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccncc3)c2c1=O
InChIInChI=1S/C22H21N5O3/c1-22(2,29)18-5-4-15(11-24-18)16-10-17-19(21(28)27(3)13-25-17)20(26-16)30-12-14-6-8-23-9-7-14/h4-11,13,29H,12H2,1-3H3
InChIKeyNHADWNHHANZTEO-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.59
Rot. Bonds5

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

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959783) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959783
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccncc3)c2c1=O
InChIInChI=1S/C22H21N5O3/c1-22(2,29)18-5-4-15(11-24-18)16-10-17-19(21(28)27(3)13-25-17)20(26-16)30-12-14-6-8-23-9-7-14/h4-11,13,29H,12H2,1-3H3
InChIKeyNHADWNHHANZTEO-UHFFFAOYSA-N
XLogP2.59
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one (CID 66959783) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccncc3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NHADWNHHANZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-22(2,29)18-5-4-15(11-24-18)16-10-17-19(21(28)27(3)13-25-17)20(26-16)30-12-14-6-8-23-9-7-14/h4-11,13,29H,12H2,1-3H3.
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 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-(pyridin-4-ylmethoxy)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).