1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide

C20H20N6O4 — CID 144792770

IUPAC1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOc1ncc2c(C(N)=O)nn(-c3cccc(C#C[C@H](O)CCN(C)C=O)c3)c2n1
InChIInChI=1S/C20H20N6O4/c1-25(12-27)9-8-15(28)7-6-13-4-3-5-14(10-13)26-19-16(17(24-26)18(21)29)11-22-20(23-19)30-2/h3-5,10-12,15,28H,8-9H2,1-2H3,(H2,21,29)/t15-/m0/s1
InChIKeyUTVKESUYTHMIIG-HNNXBMFYSA-N
MW408.42 g/mol
LogP0.11
Rot. Bonds7

About 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide

1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 144792770) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID144792770
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOc1ncc2c(C(N)=O)nn(-c3cccc(C#C[C@H](O)CCN(C)C=O)c3)c2n1
InChIInChI=1S/C20H20N6O4/c1-25(12-27)9-8-15(28)7-6-13-4-3-5-14(10-13)26-19-16(17(24-26)18(21)29)11-22-20(23-19)30-2/h3-5,10-12,15,28H,8-9H2,1-2H3,(H2,21,29)/t15-/m0/s1
InChIKeyUTVKESUYTHMIIG-HNNXBMFYSA-N
XLogP0.11
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
N-[3-hydroxy-5-[3-(3-methylpyrazolo[4,5-c]pyridin-1-yl)phenyl]pent-4-ynyl]-N-methylformamide
CID 144793240
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 123403814
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
(4S)-1-[3-[2-[(2R)-2-[2-[formyl(methyl)amino]ethyl]oxiran-2-yl]ethynyl]phenyl]-4-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 144793308
1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123286225
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 144792770) is 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide is COc1ncc2c(C(N)=O)nn(-c3cccc(C#C[C@H](O)CCN(C)C=O)c3)c2n1.
What is the InChIKey of 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is UTVKESUYTHMIIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-25(12-27)9-8-15(28)7-6-13-4-3-5-14(10-13)26-19-16(17(24-26)18(21)29)11-22-20(23-19)30-2/h3-5,10-12,15,28H,8-9H2,1-2H3,(H2,21,29)/t15-/m0/s1.
What are the key properties of 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide?
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 144792770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).