N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid

C21H27N7O3 — CID 172815328

IUPACN-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc3cn[nH]c3cn2)nc2c1CCC2.O=CO
InChIInChI=1S/C20H25N7O.CH2O2/c1-20(2,3)25-17(28)11-27(4)19-13-6-5-7-14(13)23-18(24-19)15-8-12-9-22-26-16(12)10-21-15;2-1-3/h8-10H,5-7,11H2,1-4H3,(H,22,26)(H,25,28);1H,(H,2,3)
InChIKeySSRXJSHGDRCJJT-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.96
Rot. Bonds4

About N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid

N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid (PubChem CID 172815328) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
PubChem CID172815328
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC NameN-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc3cn[nH]c3cn2)nc2c1CCC2.O=CO
InChIInChI=1S/C20H25N7O.CH2O2/c1-20(2,3)25-17(28)11-27(4)19-13-6-5-7-14(13)23-18(24-19)15-8-12-9-22-26-16(12)10-21-15;2-1-3/h8-10H,5-7,11H2,1-4H3,(H,22,26)(H,25,28);1H,(H,2,3)
InChIKeySSRXJSHGDRCJJT-UHFFFAOYSA-N
XLogP1.96
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US11111247, Example 17
CID 146478808
3-methyl-1-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]imidazolidine-2,4-dione
CID 71254349
US11111247, Example 38
CID 146448856
US11111247, Example 36
CID 146448915
US11111247, Example 24
CID 146478812
1-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-propan-2-ylpiperazin-2-one
CID 155484594
1,3,6-trimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]piperazin-2-one
CID 155484598
1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
CID 71253960
5-(3-amino-5-methyl-6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-yl)-N-[2-(dimethylamino)ethyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 137632022
1-[(3S)-3-[[3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 58177297
1-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one
CID 71253757
1-[(3-methylimidazol-4-yl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555616

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The IUPAC name of N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid (CID 172815328) is N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid is CN(CC(=O)NC(C)(C)C)c1nc(-c2cc3cn[nH]c3cn2)nc2c1CCC2.O=CO.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The InChIKey is SSRXJSHGDRCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.CH2O2/c1-20(2,3)25-17(28)11-27(4)19-13-6-5-7-14(13)23-18(24-19)15-8-12-9-22-26-16(12)10-21-15;2-1-3/h8-10H,5-7,11H2,1-4H3,(H,22,26)(H,25,28);1H,(H,2,3).
What are the key properties of N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid has a molecular weight of 425.49 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid is sourced from PubChem (CID 172815328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).