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

C20H21N5OS — CID 58317677

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(-c3csc4ccccc34)n1)C(=O)NC2
InChIInChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8,10,13-14H,2-3,6-7,9,21H2,(H,22,26)(H,23,24,25)/t13-,14+/m0/s1
InChIKeyCAQBLRAVANSZBY-UONOGXRCSA-N
MW379.49 g/mol
LogP3.28
Rot. Bonds3

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 58317677) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID58317677
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(-c3csc4ccccc34)n1)C(=O)NC2
InChIInChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8,10,13-14H,2-3,6-7,9,21H2,(H,22,26)(H,23,24,25)/t13-,14+/m0/s1
InChIKeyCAQBLRAVANSZBY-UONOGXRCSA-N
XLogP3.28
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 58317677) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is N[C@H]1CCCC[C@H]1Nc1nc2c(c(-c3csc4ccccc34)n1)C(=O)NC2.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is CAQBLRAVANSZBY-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8,10,13-14H,2-3,6-7,9,21H2,(H,22,26)(H,23,24,25)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 379.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 58317677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).