1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C23H26FN9O — CID 156600372

IUPAC1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(F)cn3)NC21
InChIInChI=1S/C23H26FN9O/c1-11(13-7-26-19(27-8-13)12-2-3-12)33-22-18(17(6-25)32-33)23(34)31-21(30-22)16-5-4-15(16)20-28-9-14(24)10-29-20/h7-12,15-18,21-22,30,32H,2-5H2,1H3,(H,31,34)/t11?,15-,16-,17?,18?,21?,22?/m0/s1
InChIKeyXNTHXWVVOMGINK-LTJZTBFYSA-N
MW463.52 g/mol
LogP1.24
Rot. Bonds5

About 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600372) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600372
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(F)cn3)NC21
InChIInChI=1S/C23H26FN9O/c1-11(13-7-26-19(27-8-13)12-2-3-12)33-22-18(17(6-25)32-33)23(34)31-21(30-22)16-5-4-15(16)20-28-9-14(24)10-29-20/h7-12,15-18,21-22,30,32H,2-5H2,1H3,(H,31,34)/t11?,15-,16-,17?,18?,21?,22?/m0/s1
InChIKeyXNTHXWVVOMGINK-LTJZTBFYSA-N
XLogP1.24
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600372) is 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(F)cn3)NC21.
What is the InChIKey of 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is XNTHXWVVOMGINK-LTJZTBFYSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-11(13-7-26-19(27-8-13)12-2-3-12)33-22-18(17(6-25)32-33)23(34)31-21(30-22)16-5-4-15(16)20-28-9-14(24)10-29-20/h7-12,15-18,21-22,30,32H,2-5H2,1H3,(H,31,34)/t11?,15-,16-,17?,18?,21?,22?/m0/s1.
What are the key properties of 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 463.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).