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

C21H27N5O3 — CID 66959814

IUPAC5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCC(C)(C)CO)c2c1=O
InChIInChI=1S/C21H27N5O3/c1-20(2,11-27)10-23-18-17-15(24-12-26(5)19(17)28)8-14(25-18)13-6-7-16(22-9-13)21(3,4)29/h6-9,12,27,29H,10-11H2,1-5H3,(H,23,25)
InChIKeyUQXBZSJUHLHGAB-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.05
Rot. Bonds6

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

5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959814) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959814
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCC(C)(C)CO)c2c1=O
InChIInChI=1S/C21H27N5O3/c1-20(2,11-27)10-23-18-17-15(24-12-26(5)19(17)28)8-14(25-18)13-6-7-16(22-9-13)21(3,4)29/h6-9,12,27,29H,10-11H2,1-5H3,(H,23,25)
InChIKeyUQXBZSJUHLHGAB-UHFFFAOYSA-N
XLogP2.05
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959814) is 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-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(NCC(C)(C)CO)c2c1=O.
What is the InChIKey of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UQXBZSJUHLHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-20(2,11-27)10-23-18-17-15(24-12-26(5)19(17)28)8-14(25-18)13-6-7-16(22-9-13)21(3,4)29/h6-9,12,27,29H,10-11H2,1-5H3,(H,23,25).
What are the key properties of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 397.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).