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

C20H25N5O3 — CID 66958836

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H25N5O3/c1-20(2,27)16-7-6-13(11-22-16)14-10-15-17(19(26)25(3)12-23-15)18(24-14)21-8-5-9-28-4/h6-7,10-12,27H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyNBUAKISRDIVBJC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.07
Rot. Bonds7

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

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958836) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66958836
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H25N5O3/c1-20(2,27)16-7-6-13(11-22-16)14-10-15-17(19(26)25(3)12-23-15)18(24-14)21-8-5-9-28-4/h6-7,10-12,27H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyNBUAKISRDIVBJC-UHFFFAOYSA-N
XLogP2.07
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66958836) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NBUAKISRDIVBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,27)16-7-6-13(11-22-16)14-10-15-17(19(26)25(3)12-23-15)18(24-14)21-8-5-9-28-4/h6-7,10-12,27H,5,8-9H2,1-4H3,(H,21,24).
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 2.07, 7 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]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).