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

C21H20N6O2 — CID 66959895

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3ccncc3)c2c1=O
InChIInChI=1S/C21H20N6O2/c1-21(2,29)17-5-4-13(11-23-17)15-10-16-18(20(28)27(3)12-24-16)19(26-15)25-14-6-8-22-9-7-14/h4-12,29H,1-3H3,(H,22,25,26)
InChIKeyCBEAOKWCANQJJP-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.76
Rot. Bonds4

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

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959895) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959895
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3ccncc3)c2c1=O
InChIInChI=1S/C21H20N6O2/c1-21(2,29)17-5-4-13(11-23-17)15-10-16-18(20(28)27(3)12-24-16)19(26-15)25-14-6-8-22-9-7-14/h4-12,29H,1-3H3,(H,22,25,26)
InChIKeyCBEAOKWCANQJJP-UHFFFAOYSA-N
XLogP2.76
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959895) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)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-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3ccncc3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CBEAOKWCANQJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-21(2,29)17-5-4-13(11-23-17)15-10-16-18(20(28)27(3)12-24-16)19(26-15)25-14-6-8-22-9-7-14/h4-12,29H,1-3H3,(H,22,25,26).
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 388.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 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-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).