2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine

C26H29FN8O — CID 90962339

IUPAC2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine
SMILESCN1CCN(CCNc2cc(Nc3cc(-c4ccco4)[nH]n3)nc(C=Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H29FN8O/c1-34-12-14-35(15-13-34)11-10-28-24-18-25(31-26-17-21(32-33-26)22-3-2-16-36-22)30-23(29-24)9-6-19-4-7-20(27)8-5-19/h2-9,16-18H,10-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyXRXASCQMMZFCOJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.17
Rot. Bonds9

About 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine

2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 90962339) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID90962339
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine
SMILESCN1CCN(CCNc2cc(Nc3cc(-c4ccco4)[nH]n3)nc(C=Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H29FN8O/c1-34-12-14-35(15-13-34)11-10-28-24-18-25(31-26-17-21(32-33-26)22-3-2-16-36-22)30-23(29-24)9-6-19-4-7-20(27)8-5-19/h2-9,16-18H,10-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyXRXASCQMMZFCOJ-UHFFFAOYSA-N
XLogP4.17
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

N7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-2-(furan-2-yl)-N7-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 11476550
5-(2-Furyl)-2-[(4-phenyl-1-piperazinyl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1102034
N-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine
CID 46238526
N7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-N7-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 16679348
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 44454568
(3,4-Dihydro-2H-quinolin-1-yl)-(5-furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 654073
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-3-bromo-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1043228
N-(2-furanylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1100808
3,4-dihydroisoquinolin-2(1H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1164916
[4-(3-Fluoro-benzoyl)-piperazin-1-yl]-(5-furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1164940
2-(Furan-2-yl)-7-(3-piperazin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10126162
2-(Furan-2-yl)-7-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10151957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine (CID 90962339) is 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine is CN1CCN(CCNc2cc(Nc3cc(-c4ccco4)[nH]n3)nc(C=Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is XRXASCQMMZFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-34-12-14-35(15-13-34)11-10-28-24-18-25(31-26-17-21(32-33-26)22-3-2-16-36-22)30-23(29-24)9-6-19-4-7-20(27)8-5-19/h2-9,16-18H,10-15H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine?
2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 488.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethenyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90962339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).