[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate

C20H24N5O3S- — CID 134520711

IUPAC[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
SMILESN[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc(CS(=O)[O-])c3)n1)C(=O)NC2
InChIInChI=1S/C20H25N5O3S/c21-15-6-1-2-7-16(15)24-17-9-13-10-22-20(26)18(13)19(25-17)23-14-5-3-4-12(8-14)11-29(27)28/h3-5,8-9,15-16H,1-2,6-7,10-11,21H2,(H,22,26)(H,27,28)(H2,23,24,25)/p-1/t15-,16+/m0/s1
InChIKeyONNRYCJUZIWEFA-JKSUJKDBSA-M
MW414.51 g/mol
LogP2.13
Rot. Bonds6

About [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate

[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate (PubChem CID 134520711) has the molecular formula C20H24N5O3S- and a molecular weight of 414.51 g/mol. Its IUPAC name is [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
PubChem CID134520711
Molecular FormulaC20H24N5O3S-
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
SMILESN[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc(CS(=O)[O-])c3)n1)C(=O)NC2
InChIInChI=1S/C20H25N5O3S/c21-15-6-1-2-7-16(15)24-17-9-13-10-22-20(26)18(13)19(25-17)23-14-5-3-4-12(8-14)11-29(27)28/h3-5,8-9,15-16H,1-2,6-7,10-11,21H2,(H,22,26)(H,27,28)(H2,23,24,25)/p-1/t15-,16+/m0/s1
InChIKeyONNRYCJUZIWEFA-JKSUJKDBSA-M
XLogP2.13
TPSA132.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273
[3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520717
[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
CID 67238725
6-[(2-aminocyclohexyl)amino]-4-(1-ethylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 75991977
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088
2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 138662714
6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 163655540
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
6-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,3-thiazol-5-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 158193574
tert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238082
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one
CID 172703449

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?
The IUPAC name of [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate (CID 134520711) is [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate.
What is the SMILES notation for [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?
The canonical SMILES for [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate is N[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc(CS(=O)[O-])c3)n1)C(=O)NC2.
What is the InChIKey of [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?
The InChIKey is ONNRYCJUZIWEFA-JKSUJKDBSA-M. The full InChI is InChI=1S/C20H25N5O3S/c21-15-6-1-2-7-16(15)24-17-9-13-10-22-20(26)18(13)19(25-17)23-14-5-3-4-12(8-14)11-29(27)28/h3-5,8-9,15-16H,1-2,6-7,10-11,21H2,(H,22,26)(H,27,28)(H2,23,24,25)/p-1/t15-,16+/m0/s1.
What are the key properties of [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?
[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate has a molecular weight of 414.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate is sourced from PubChem (CID 134520711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).