2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C17H23N7O — CID 53252109

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C17H23N7O/c1-2-24-9-10(7-20-24)15-14-13(8-19-16(14)25)22-17(23-15)21-12-6-4-3-5-11(12)18/h7,9,11-12H,2-6,8,18H2,1H3,(H,19,25)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyLJGKKZRBLSULPA-NWDGAFQWSA-N
MW341.42 g/mol
LogP1.29
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 53252109) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID53252109
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C17H23N7O/c1-2-24-9-10(7-20-24)15-14-13(8-19-16(14)25)22-17(23-15)21-12-6-4-3-5-11(12)18/h7,9,11-12H,2-6,8,18H2,1H3,(H,19,25)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyLJGKKZRBLSULPA-NWDGAFQWSA-N
XLogP1.29
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 53252109) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LJGKKZRBLSULPA-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H23N7O/c1-2-24-9-10(7-20-24)15-14-13(8-19-16(14)25)22-17(23-15)21-12-6-4-3-5-11(12)18/h7,9,11-12H,2-6,8,18H2,1H3,(H,19,25)(H,21,22,23)/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 341.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 53252109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).