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

C23H27N9O — CID 156600384

IUPAC1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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?/m0/s1
InChIKeyRDJFUAAZYSOVLV-VOULFWPVSA-N
MW445.53 g/mol
LogP1.10
Rot. Bonds5

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

1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600384) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600384
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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?/m0/s1
InChIKeyRDJFUAAZYSOVLV-VOULFWPVSA-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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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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Related Compounds

US10934294, Example 27
CID 156600359
US10934294, Example 80
CID 156600372
US9328120, 14 (enantiomer 1)
CID 76388692
1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 126962070
US10934294, Example 34
CID 156600362
US10934294, Example 46
CID 156600364
US10934294, Example 93
CID 156600381
US10934294, Example 94
CID 156600382
US10934294, Example 95
CID 156600383
US11028092, Example 95
CID 162370177
US11028092, Example 96
CID 162370178
7a-Methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 163733096

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600384) is 1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is RDJFUAAZYSOVLV-VOULFWPVSA-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?/m0/s1.
What are the key properties of 1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
1-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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-[(1S)-1-(2-cyclopropylpyrimidin-5-yl)ethyl]-4-oxo-6-[(1R,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 156600384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).