5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C19H19N5O4 — CID 90587277

IUPAC5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3Cc4cncnc4C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H19N5O4/c1-26-16-4-11(5-17(27-2)18(16)28-3)13-6-14(23-22-13)19(25)24-8-12-7-20-10-21-15(12)9-24/h4-7,10H,8-9H2,1-3H3,(H,22,23)
InChIKeyLGSUQTLBLMMBEN-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.05
Rot. Bonds5

About 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 90587277) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID90587277
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3Cc4cncnc4C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H19N5O4/c1-26-16-4-11(5-17(27-2)18(16)28-3)13-6-14(23-22-13)19(25)24-8-12-7-20-10-21-15(12)9-24/h4-7,10H,8-9H2,1-3H3,(H,22,23)
InChIKeyLGSUQTLBLMMBEN-UHFFFAOYSA-N
XLogP2.05
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90628352
(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90537453
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90621021
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121153561
[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
CID 71805783
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 90587277) is 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3Cc4cncnc4C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is LGSUQTLBLMMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-26-16-4-11(5-17(27-2)18(16)28-3)13-6-14(23-22-13)19(25)24-8-12-7-20-10-21-15(12)9-24/h4-7,10H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 381.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 90587277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).