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

C20H21N7O2 — CID 66959545

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cnc[nH]3)c2c1=O
InChIInChI=1S/C20H21N7O2/c1-20(2,29)16-5-4-12(7-22-16)14-6-15-17(19(28)27(3)11-25-15)18(26-14)23-9-13-8-21-10-24-13/h4-8,10-11,29H,9H2,1-3H3,(H,21,24)(H,23,26)
InChIKeyYQWVRIOFDVQQKV-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.95
Rot. Bonds5

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

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959545) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959545
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cnc[nH]3)c2c1=O
InChIInChI=1S/C20H21N7O2/c1-20(2,29)16-5-4-12(7-22-16)14-6-15-17(19(28)27(3)11-25-15)18(26-14)23-9-13-8-21-10-24-13/h4-8,10-11,29H,9H2,1-3H3,(H,21,24)(H,23,26)
InChIKeyYQWVRIOFDVQQKV-UHFFFAOYSA-N
XLogP1.95
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.95
H-Bond Donors ≤ 53
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]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959545) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cnc[nH]3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YQWVRIOFDVQQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-20(2,29)16-5-4-12(7-22-16)14-6-15-17(19(28)27(3)11-25-15)18(26-14)23-9-13-8-21-10-24-13/h4-8,10-11,29H,9H2,1-3H3,(H,21,24)(H,23,26).
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 391.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 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-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).