5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine

C49H63FN6 — CID 163269397

IUPAC5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CC(CCC(=C)NC)N1Cc2c(cc(F)cc2C2CCN(CCCCCCCc3cccc(C4=N/C(=C(\c5ccccc5)C(C)N)NC(C)=C4)c3)CC2)C1=C
InChIInChI=1S/C49H63FN6/c1-7-43(23-22-34(2)52-6)56-33-46-44(37(56)5)31-42(50)32-45(46)39-24-27-55(28-25-39)26-15-10-8-9-12-17-38-18-16-21-41(30-38)47-29-35(3)53-49(54-47)48(36(4)51)40-19-13-11-14-20-40/h7,11,13-14,16,18-21,29-32,36,39,43,52-53H,1-2,5,8-10,12,15,17,22-28,33,51H2,3-4,6H3/b49-48-
InChIKeyDYVASIKVCJCDNN-BHWVTLQPSA-N
MW755.08 g/mol
LogP10.06
Rot. Bonds18

About 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine

5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 163269397) has the molecular formula C49H63FN6 and a molecular weight of 755.08 g/mol. Its IUPAC name is 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

Compound Name5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine
PubChem CID163269397
Molecular FormulaC49H63FN6
Molecular Weight755.08 g/mol
Exact Mass754.51
IUPAC Name5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CC(CCC(=C)NC)N1Cc2c(cc(F)cc2C2CCN(CCCCCCCc3cccc(C4=N/C(=C(\c5ccccc5)C(C)N)NC(C)=C4)c3)CC2)C1=C
InChIInChI=1S/C49H63FN6/c1-7-43(23-22-34(2)52-6)56-33-46-44(37(56)5)31-42(50)32-45(46)39-24-27-55(28-25-39)26-15-10-8-9-12-17-38-18-16-21-41(30-38)47-29-35(3)53-49(54-47)48(36(4)51)40-19-13-11-14-20-40/h7,11,13-14,16,18-21,29-32,36,39,43,52-53H,1-2,5,8-10,12,15,17,22-28,33,51H2,3-4,6H3/b49-48-
InChIKeyDYVASIKVCJCDNN-BHWVTLQPSA-N
XLogP10.06
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.08
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine with MolForge

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Related Compounds

Dihydrotetrabenzporphin
CID 87483055
ethane;(E)-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)-N-[[1-[1-[3-(trifluoromethyl)phenyl]ethenyl]piperidin-4-yl]methyl]but-2-en-2-amine
CID 145502179
18-[3-(6-Cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene
CID 149320304
(E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine
CID 142870921
N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine
CID 143952931
(E)-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)-N-[[1-[1-[3-(trifluoromethyl)phenyl]ethenyl]piperidin-4-yl]methyl]but-2-en-2-amine
CID 145502180
(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene
CID 87483054
3-[4-(4-Tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
CID 126536082
3-[4,6-Bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
CID 126627143
2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane
CID 130440911
4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-2-[3-[3-[3-(10,10-dimethyl-7H-benzo[a]azulen-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidine
CID 132065380
15-[4-(3-Phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene
CID 135142823

Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine?
The IUPAC name of 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine (CID 163269397) is 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine.
What is the SMILES notation for 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine?
The canonical SMILES for 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine is C=CC(CCC(=C)NC)N1Cc2c(cc(F)cc2C2CCN(CCCCCCCc3cccc(C4=N/C(=C(\c5ccccc5)C(C)N)NC(C)=C4)c3)CC2)C1=C.
What is the InChIKey of 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine?
The InChIKey is DYVASIKVCJCDNN-BHWVTLQPSA-N. The full InChI is InChI=1S/C49H63FN6/c1-7-43(23-22-34(2)52-6)56-33-46-44(37(56)5)31-42(50)32-45(46)39-24-27-55(28-25-39)26-15-10-8-9-12-17-38-18-16-21-41(30-38)47-29-35(3)53-49(54-47)48(36(4)51)40-19-13-11-14-20-40/h7,11,13-14,16,18-21,29-32,36,39,43,52-53H,1-2,5,8-10,12,15,17,22-28,33,51H2,3-4,6H3/b49-48-.
What are the key properties of 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine?
5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine has a molecular weight of 755.08 g/mol, XLogP of 10.06, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine is sourced from PubChem (CID 163269397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).