2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

C18H22FN5OS — CID 118281731

IUPAC2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1csc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)N(N)C3)c1
InChIInChI=1S/C18H22FN5OS/c1-9-6-13(26-8-9)16-14-10(7-24(21)18(14)25)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6,8,11-12H,2-5,7,20-21H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyUNSPDIILUMTGGG-NWDGAFQWSA-N
MW375.47 g/mol
LogP2.77
Rot. Bonds3

About 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 118281731) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID118281731
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1csc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)N(N)C3)c1
InChIInChI=1S/C18H22FN5OS/c1-9-6-13(26-8-9)16-14-10(7-24(21)18(14)25)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6,8,11-12H,2-5,7,20-21H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyUNSPDIILUMTGGG-NWDGAFQWSA-N
XLogP2.77
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 118281731) is 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1csc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)N(N)C3)c1.
What is the InChIKey of 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is UNSPDIILUMTGGG-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-9-6-13(26-8-9)16-14-10(7-24(21)18(14)25)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6,8,11-12H,2-5,7,20-21H2,1H3,(H,22,23)/t11-,12+/m0/s1.
What are the key properties of 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 375.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118281731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).