5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine

C21H23N7O — CID 171362651

IUPAC5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine
SMILESCn1ccnc1CCCOc1ncc(CNc2cccc3c(N)nccc23)cn1
InChIInChI=1S/C21H23N7O/c1-28-10-9-23-19(28)6-3-11-29-21-26-13-15(14-27-21)12-25-18-5-2-4-17-16(18)7-8-24-20(17)22/h2,4-5,7-10,13-14,25H,3,6,11-12H2,1H3,(H2,22,24)
InChIKeyRGZWSMZUUVHSMD-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.96
Rot. Bonds8

About 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine

5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine (PubChem CID 171362651) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine
PubChem CID171362651
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine
SMILESCn1ccnc1CCCOc1ncc(CNc2cccc3c(N)nccc23)cn1
InChIInChI=1S/C21H23N7O/c1-28-10-9-23-19(28)6-3-11-29-21-26-13-15(14-27-21)12-25-18-5-2-4-17-16(18)7-8-24-20(17)22/h2,4-5,7-10,13-14,25H,3,6,11-12H2,1H3,(H2,22,24)
InChIKeyRGZWSMZUUVHSMD-UHFFFAOYSA-N
XLogP2.96
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 43087970
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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
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1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
CID 163390226
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171
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CID 106538538
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 115992604
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Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine (CID 171362651) is 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine is Cn1ccnc1CCCOc1ncc(CNc2cccc3c(N)nccc23)cn1.
What is the InChIKey of 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine?
The InChIKey is RGZWSMZUUVHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-28-10-9-23-19(28)6-3-11-29-21-26-13-15(14-27-21)12-25-18-5-2-4-17-16(18)7-8-24-20(17)22/h2,4-5,7-10,13-14,25H,3,6,11-12H2,1H3,(H2,22,24).
What are the key properties of 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine has a molecular weight of 389.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 171362651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).