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

C23H27N9O — CID 162370178

IUPAC1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21
InChIInChI=1S/C23H27N9O/c1-12(14-10-27-19(28-11-14)13-3-4-13)32-22-18(17(9-24)31-32)23(33)30-21(29-22)16-6-5-15(16)20-25-7-2-8-26-20/h2,7-8,10-13,15-18,21-22,29,31H,3-6H2,1H3,(H,30,33)/t12-,15+,16+,17?,18?,21?,22?/m1/s1
InChIKeyRDJFUAAZYSOVLV-QVXLLNAFSA-N
MW445.53 g/mol
LogP1.10
Rot. Bonds5

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

1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 162370178) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID162370178
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21
InChIInChI=1S/C23H27N9O/c1-12(14-10-27-19(28-11-14)13-3-4-13)32-22-18(17(9-24)31-32)23(33)30-21(29-22)16-6-5-15(16)20-25-7-2-8-26-20/h2,7-8,10-13,15-18,21-22,29,31H,3-6H2,1H3,(H,30,33)/t12-,15+,16+,17?,18?,21?,22?/m1/s1
InChIKeyRDJFUAAZYSOVLV-QVXLLNAFSA-N
XLogP1.10
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 162370178) is 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is C[C@H](c1cnc(C2CC2)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21.
What is the InChIKey of 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is RDJFUAAZYSOVLV-QVXLLNAFSA-N. The full InChI is InChI=1S/C23H27N9O/c1-12(14-10-27-19(28-11-14)13-3-4-13)32-22-18(17(9-24)31-32)23(33)30-21(29-22)16-6-5-15(16)20-25-7-2-8-26-20/h2,7-8,10-13,15-18,21-22,29,31H,3-6H2,1H3,(H,30,33)/t12-,15+,16+,17?,18?,21?,22?/m1/s1.
What are the key properties of 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 162370178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).