2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol

C22H27N5O — CID 163390317

IUPAC2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCN(c2ccc(CNc3cccc4c(N)nccc34)cn2)C1
InChIInChI=1S/C22H27N5O/c1-22(2,28)16-9-11-27(14-16)20-7-6-15(13-26-20)12-25-19-5-3-4-18-17(19)8-10-24-21(18)23/h3-8,10,13,16,25,28H,9,11-12,14H2,1-2H3,(H2,23,24)/t16-/m0/s1
InChIKeyRVZMGIRXGXNIQX-INIZCTEOSA-N
MW377.49 g/mol
LogP3.42
Rot. Bonds5

About 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol

2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 163390317) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol
PubChem CID163390317
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCN(c2ccc(CNc3cccc4c(N)nccc34)cn2)C1
InChIInChI=1S/C22H27N5O/c1-22(2,28)16-9-11-27(14-16)20-7-6-15(13-26-20)12-25-19-5-3-4-18-17(19)8-10-24-21(18)23/h3-8,10,13,16,25,28H,9,11-12,14H2,1-2H3,(H2,23,24)/t16-/m0/s1
InChIKeyRVZMGIRXGXNIQX-INIZCTEOSA-N
XLogP3.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol with MolForge

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Related Compounds

5-N-[[6-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 171362732
1-[5-[(cyclopropylamino)methyl]-2-pyridinyl]-3-methylpiperidin-4-ol
CID 114679337
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 80632237
N-[[6-(3-piperidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 63169327
7-chloro-N-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methyl]quinolin-4-amine
CID 94424908
2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605453
1-[1-[5-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 112626663
2-cyclopropyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-amine
CID 133297066
5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 171362748
1-[5-(aminomethyl)-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166581
N-[(6-methyl-3-pyridinyl)methyl]quinolin-5-amine
CID 104756560
6-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]quinolin-4-amine
CID 133468020

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol (CID 163390317) is 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol is CC(C)(O)[C@H]1CCN(c2ccc(CNc3cccc4c(N)nccc34)cn2)C1.
What is the InChIKey of 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The InChIKey is RVZMGIRXGXNIQX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O/c1-22(2,28)16-9-11-27(14-16)20-7-6-15(13-26-20)12-25-19-5-3-4-18-17(19)8-10-24-21(18)23/h3-8,10,13,16,25,28H,9,11-12,14H2,1-2H3,(H2,23,24)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 377.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[[(1-aminoisoquinolin-5-yl)amino]methyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 163390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).