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

C17H25N7O — CID 165163086

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC/N=C(C)/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)nc2c1C(=O)NC2
InChIInChI=1S/C17H25N7O/c1-9(20-2)10(7-18)15-14-13(8-21-16(14)25)23-17(24-15)22-12-6-4-3-5-11(12)19/h7,11-12H,3-6,8,18-19H2,1-2H3,(H,21,25)(H,22,23,24)/b10-7+,20-9+/t11-,12+/m0/s1
InChIKeyUSLJXDRGYRUALQ-FJFXJXGSSA-N
MW343.44 g/mol
LogP0.79
Rot. Bonds4

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 165163086) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID165163086
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC/N=C(C)/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)nc2c1C(=O)NC2
InChIInChI=1S/C17H25N7O/c1-9(20-2)10(7-18)15-14-13(8-21-16(14)25)23-17(24-15)22-12-6-4-3-5-11(12)19/h7,11-12H,3-6,8,18-19H2,1-2H3,(H,21,25)(H,22,23,24)/b10-7+,20-9+/t11-,12+/m0/s1
InChIKeyUSLJXDRGYRUALQ-FJFXJXGSSA-N
XLogP0.79
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 165163086) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is C/N=C(C)/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)nc2c1C(=O)NC2.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is USLJXDRGYRUALQ-FJFXJXGSSA-N. The full InChI is InChI=1S/C17H25N7O/c1-9(20-2)10(7-18)15-14-13(8-21-16(14)25)23-17(24-15)22-12-6-4-3-5-11(12)19/h7,11-12H,3-6,8,18-19H2,1-2H3,(H,21,25)(H,22,23,24)/b10-7+,20-9+/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 343.44 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 165163086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).