3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine

C34H29BrN12O — CID 143465301

IUPAC3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine
SMILESCc1cc(Nc2nccn3c(-c4cnn(CCN(C)c5cccc(Nc6nccn7c(-c8ccoc8)cnc67)c5)c4)cnc23)cnc1Br
InChIInChI=1S/C34H29BrN12O/c1-22-14-26(17-38-30(22)35)43-32-34-40-19-29(47(34)10-8-37-32)24-16-41-45(20-24)12-11-44(2)27-5-3-4-25(15-27)42-31-33-39-18-28(23-6-13-48-21-23)46(33)9-7-36-31/h3-10,13-21H,11-12H2,1-2H3,(H,36,42)(H,37,43)
InChIKeyHFPLLZFIAKYVGG-UHFFFAOYSA-N
MW701.59 g/mol
LogP6.99
Rot. Bonds10

About 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine

3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine (PubChem CID 143465301) has the molecular formula C34H29BrN12O and a molecular weight of 701.59 g/mol. Its IUPAC name is 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine
PubChem CID143465301
Molecular FormulaC34H29BrN12O
Molecular Weight701.59 g/mol
Exact Mass700.18
IUPAC Name3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine
SMILESCc1cc(Nc2nccn3c(-c4cnn(CCN(C)c5cccc(Nc6nccn7c(-c8ccoc8)cnc67)c5)c4)cnc23)cnc1Br
InChIInChI=1S/C34H29BrN12O/c1-22-14-26(17-38-30(22)35)43-32-34-40-19-29(47(34)10-8-37-32)24-16-41-45(20-24)12-11-44(2)27-5-3-4-25(15-27)42-31-33-39-18-28(23-6-13-48-21-23)46(33)9-7-36-31/h3-10,13-21H,11-12H2,1-2H3,(H,36,42)(H,37,43)
InChIKeyHFPLLZFIAKYVGG-UHFFFAOYSA-N
XLogP6.99
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.59
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine with MolForge

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[3-(furan-3-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 168118577
1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 57803132
3-(Furan-3-yl)-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine
CID 71448692
3-bromo-5-(furan-3-yl)-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 10450885
N-(furan-2-ylmethyl)-4-[5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]pyridin-2-amine
CID 11270341
3-bromo-5-(furan-3-yl)-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 11725787
4-[8-[3-[(1R,4R)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
CID 57963928
4-[8-[[6-[(1R,4R)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
CID 57963935
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(furan-3-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
CID 66789013
4-[8-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
CID 67080506
4-[8-[[6-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
CID 67389562
O-[[4-[8-[4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-yl]methyl]hydroxylamine
CID 68237031

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine (CID 143465301) is 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine is Cc1cc(Nc2nccn3c(-c4cnn(CCN(C)c5cccc(Nc6nccn7c(-c8ccoc8)cnc67)c5)c4)cnc23)cnc1Br.
What is the InChIKey of 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine?
The InChIKey is HFPLLZFIAKYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN12O/c1-22-14-26(17-38-30(22)35)43-32-34-40-19-29(47(34)10-8-37-32)24-16-41-45(20-24)12-11-44(2)27-5-3-4-25(15-27)42-31-33-39-18-28(23-6-13-48-21-23)46(33)9-7-36-31/h3-10,13-21H,11-12H2,1-2H3,(H,36,42)(H,37,43).
What are the key properties of 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine?
3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine has a molecular weight of 701.59 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[4-[8-[(6-bromo-5-methyl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-1-N-[3-(furan-3-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 143465301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).