5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine

C28H30N8O2 — CID 89008301

IUPAC5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine
SMILESC=C(N)c1c(-c2ccc3oc(N)nc3c2)nn(Cc2cc3cccc(C)c3c(OC3CCNCC3)n2)c1N
InChIInChI=1S/C28H30N8O2/c1-15-4-3-5-17-12-19(33-27(23(15)17)37-20-8-10-32-11-9-20)14-36-26(30)24(16(2)29)25(35-36)18-6-7-22-21(13-18)34-28(31)38-22/h3-7,12-13,20,32H,2,8-11,14,29-30H2,1H3,(H2,31,34)
InChIKeyCPVGZVKYAWDSGV-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.82
Rot. Bonds6

About 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine

5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 89008301) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine
PubChem CID89008301
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine
SMILESC=C(N)c1c(-c2ccc3oc(N)nc3c2)nn(Cc2cc3cccc(C)c3c(OC3CCNCC3)n2)c1N
InChIInChI=1S/C28H30N8O2/c1-15-4-3-5-17-12-19(33-27(23(15)17)37-20-8-10-32-11-9-20)14-36-26(30)24(16(2)29)25(35-36)18-6-7-22-21(13-18)34-28(31)38-22/h3-7,12-13,20,32H,2,8-11,14,29-30H2,1H3,(H2,31,34)
InChIKeyCPVGZVKYAWDSGV-UHFFFAOYSA-N
XLogP3.82
TPSA156.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 71142655
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one
CID 58008683
5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 71142660
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 127046076
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
5-[4-amino-1-[[8-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]isoquinolin-3-yl]methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 70829161
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pentazol-2-ium-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 160978131
3-[[4-amino-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 126756258
butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 175892726
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
CID 70994057

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine (CID 89008301) is 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine is C=C(N)c1c(-c2ccc3oc(N)nc3c2)nn(Cc2cc3cccc(C)c3c(OC3CCNCC3)n2)c1N.
What is the InChIKey of 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is CPVGZVKYAWDSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-15-4-3-5-17-12-19(33-27(23(15)17)37-20-8-10-32-11-9-20)14-36-26(30)24(16(2)29)25(35-36)18-6-7-22-21(13-18)34-28(31)38-22/h3-7,12-13,20,32H,2,8-11,14,29-30H2,1H3,(H2,31,34).
What are the key properties of 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine?
5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 510.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-4-(1-aminoethenyl)-1-[(8-methyl-1-piperidin-4-yloxyisoquinolin-3-yl)methyl]pyrazol-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 89008301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).