(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine

C27H37N12O+ — CID 143429255

IUPAC(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine
SMILESCNC(/N=C1\[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2cccc(-c3coc(C)n3)c2)CC1)C1NC=CN1C
InChIInChI=1S/C27H36N12O/c1-18-32-22(17-40-18)19-5-4-6-20(15-19)38-12-9-37(10-13-38)11-14-39-25-21(16-31-39)23(34-27(28)35-25)33-24(29-2)26-30-7-8-36(26)3/h4-8,15-17,24,26,29-30H,9-14H2,1-3H3,(H3,28,33,34,35)/p+1
InChIKeyINMZLPCIVXTFRV-UHFFFAOYSA-O
MW545.68 g/mol
LogP-0.18
Rot. Bonds8

About (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine

(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine (PubChem CID 143429255) has the molecular formula C27H37N12O+ and a molecular weight of 545.68 g/mol. Its IUPAC name is (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine.

Molecular Properties

Compound Name(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine
PubChem CID143429255
Molecular FormulaC27H37N12O+
Molecular Weight545.68 g/mol
Exact Mass545.32
IUPAC Name(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine
SMILESCNC(/N=C1\[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2cccc(-c3coc(C)n3)c2)CC1)C1NC=CN1C
InChIInChI=1S/C27H36N12O/c1-18-32-22(17-40-18)19-5-4-6-20(15-19)38-12-9-37(10-13-38)11-14-39-25-21(16-31-39)23(34-27(28)35-25)33-24(29-2)26-30-7-8-36(26)3/h4-8,15-17,24,26,29-30H,9-14H2,1-3H3,(H3,28,33,34,35)/p+1
InChIKeyINMZLPCIVXTFRV-UHFFFAOYSA-O
XLogP-0.18
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine with MolForge

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Related Compounds

1-methyl-4-[3-(2H-triazol-4-yl)phenyl]piperazine
CID 175938497
4-[3-(4-methylpiperazin-1-yl)phenyl]-1,3-oxazole
CID 176859206
4-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-amine
CID 68700957
2-[4-[3-[7-amino-6-(3,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanol
CID 11669878
3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
CID 61493690
4-(3-morpholin-4-ylphenyl)-1H-pyrazol-5-amine
CID 68941490
4-methyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-1,3-oxazole
CID 22762519
1-methyl-2-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]benzimidazole
CID 59568251
5-[4-(3-pyridazin-3-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 166611752
N-[2-(azepan-1-yl)ethyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 22583158
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]phenol
CID 137348376

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine?
The IUPAC name of (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine (CID 143429255) is (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine.
What is the SMILES notation for (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine?
The canonical SMILES for (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine is CNC(/N=C1\[NH2+]C(N)=Nc2c1cnn2CCN1CCN(c2cccc(-c3coc(C)n3)c2)CC1)C1NC=CN1C.
What is the InChIKey of (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine?
The InChIKey is INMZLPCIVXTFRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N12O/c1-18-32-22(17-40-18)19-5-4-6-20(15-19)38-12-9-37(10-13-38)11-14-39-25-21(16-31-39)23(34-27(28)35-25)33-24(29-2)26-30-7-8-36(26)3/h4-8,15-17,24,26,29-30H,9-14H2,1-3H3,(H3,28,33,34,35)/p+1.
What are the key properties of (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine?
(4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine has a molecular weight of 545.68 g/mol, XLogP of -0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[methylamino-(3-methyl-1,2-dihydroimidazol-2-yl)methyl]imino-1-[2-[4-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-5-ium-6-amine is sourced from PubChem (CID 143429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).