2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid

C20H22N6O3 — CID 138112745

IUPAC2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc2c(c(NCc3ccccc3)n1)CN(c1ncco1)C2)C(=O)O
InChIInChI=1S/C20H22N6O3/c1-20(2,17(27)28)25-18-23-15-12-26(19-21-8-9-29-19)11-14(15)16(24-18)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,27,28)(H2,22,23,24,25)
InChIKeyICBCKJBEDWZCEI-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.87
Rot. Bonds7

About 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid

2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid (PubChem CID 138112745) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid
PubChem CID138112745
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc2c(c(NCc3ccccc3)n1)CN(c1ncco1)C2)C(=O)O
InChIInChI=1S/C20H22N6O3/c1-20(2,17(27)28)25-18-23-15-12-26(19-21-8-9-29-19)11-14(15)16(24-18)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,27,28)(H2,22,23,24,25)
InChIKeyICBCKJBEDWZCEI-UHFFFAOYSA-N
XLogP2.87
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

(6R)-2,4-bis(benzylamino)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 92856144
ethyl 2-[[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 138111474
N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118240443
4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 56896743
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
N-benzyl-1,3-oxazol-2-amine
CID 13301210
1-[2-pyridin-2-yl-4-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56867541
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
1-[4-[(4-fluorophenyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70780138
N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239501
2-[[2-(benzylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetic acid
CID 95926488

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid (CID 138112745) is 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid is CC(C)(Nc1nc2c(c(NCc3ccccc3)n1)CN(c1ncco1)C2)C(=O)O.
What is the InChIKey of 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is ICBCKJBEDWZCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-20(2,17(27)28)25-18-23-15-12-26(19-21-8-9-29-19)11-14(15)16(24-18)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,27,28)(H2,22,23,24,25).
What are the key properties of 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid?
2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 394.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylamino)-6-(1,3-oxazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 138112745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).