N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide

C43H43BrN12O2 — CID 123700845

IUPACN-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
SMILESC=C(C)C1=CC(N2CCN(c3cnc(-c4cc(NC(=O)c5cccnc5)c(N5CCN(c6cnccn6)CC5)cc4Br)cn3)CC2)C(NC(=O)c2cccnc2)C=C1
InChIInChI=1S/C43H43BrN12O2/c1-29(2)30-7-8-35(51-42(57)31-5-3-9-45-24-31)38(21-30)53-13-19-56(20-14-53)41-28-49-37(26-50-41)33-22-36(52-43(58)32-6-4-10-46-25-32)39(23-34(33)44)54-15-17-55(18-16-54)40-27-47-11-12-48-40/h3-12,21-28,35,38H,1,13-20H2,2H3,(H,51,57)(H,52,58)
InChIKeyVBCJEDKRIKGPQL-UHFFFAOYSA-N
MW839.80 g/mol
LogP5.43
Rot. Bonds10

About N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide

N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide (PubChem CID 123700845) has the molecular formula C43H43BrN12O2 and a molecular weight of 839.80 g/mol. Its IUPAC name is N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
PubChem CID123700845
Molecular FormulaC43H43BrN12O2
Molecular Weight839.80 g/mol
Exact Mass838.28
IUPAC NameN-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
SMILESC=C(C)C1=CC(N2CCN(c3cnc(-c4cc(NC(=O)c5cccnc5)c(N5CCN(c6cnccn6)CC5)cc4Br)cn3)CC2)C(NC(=O)c2cccnc2)C=C1
InChIInChI=1S/C43H43BrN12O2/c1-29(2)30-7-8-35(51-42(57)31-5-3-9-45-24-31)38(21-30)53-13-19-56(20-14-53)41-28-49-37(26-50-41)33-22-36(52-43(58)32-6-4-10-46-25-32)39(23-34(33)44)54-15-17-55(18-16-54)40-27-47-11-12-48-40/h3-12,21-28,35,38H,1,13-20H2,2H3,(H,51,57)(H,52,58)
InChIKeyVBCJEDKRIKGPQL-UHFFFAOYSA-N
XLogP5.43
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.80
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
[6-[[4-[3-(Diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166626343
(2,3-Dimethylquinoxalin-6-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119099022
[6-[[4-[3-(Dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166630722
[6-[[4-[3-(Dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166636139
N-[4-bromo-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 53312060
N-[4-bromo-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide;3,5-difluoro-4-methyl-N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]benzamide;N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;N-[4-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 157159292
N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid
CID 167543825
(5-Bromo-3-pyridinyl)-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093616
[2-[[(5-Bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone
CID 10073971
[4-[4-[Benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10232905
N-[3-[(1S)-1-[(6-pyridin-4-ylpyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
CID 24990714

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide (CID 123700845) is N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide is C=C(C)C1=CC(N2CCN(c3cnc(-c4cc(NC(=O)c5cccnc5)c(N5CCN(c6cnccn6)CC5)cc4Br)cn3)CC2)C(NC(=O)c2cccnc2)C=C1.
What is the InChIKey of N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The InChIKey is VBCJEDKRIKGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BrN12O2/c1-29(2)30-7-8-35(51-42(57)31-5-3-9-45-24-31)38(21-30)53-13-19-56(20-14-53)41-28-49-37(26-50-41)33-22-36(52-43(58)32-6-4-10-46-25-32)39(23-34(33)44)54-15-17-55(18-16-54)40-27-47-11-12-48-40/h3-12,21-28,35,38H,1,13-20H2,2H3,(H,51,57)(H,52,58).
What are the key properties of N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide has a molecular weight of 839.80 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[2-bromo-4-(4-pyrazin-2-ylpiperazin-1-yl)-5-(pyridine-3-carbonylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 123700845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).