(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine

C32H33FN6S — CID 145033912

IUPAC(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C(F)=C(C(=C)c1nc2c(-c3ccc(C(=C)C)s3)nccc2[nH]1)\C(N)=C/C)c1cncc(CN2CCCC2)c1
InChIInChI=1S/C32H33FN6S/c1-6-24(34)28(29(33)20(4)23-15-22(16-35-17-23)18-39-13-7-8-14-39)21(5)32-37-25-11-12-36-31(30(25)38-32)27-10-9-26(40-27)19(2)3/h6,9-12,15-17H,2,4-5,7-8,13-14,18,34H2,1,3H3,(H,37,38)/b24-6+,29-28+
InChIKeyYJUWYCRIXWXWRG-ZMZWTGJGSA-N
MW552.72 g/mol
LogP7.52
Rot. Bonds9

About (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine

(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine (PubChem CID 145033912) has the molecular formula C32H33FN6S and a molecular weight of 552.72 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine
PubChem CID145033912
Molecular FormulaC32H33FN6S
Molecular Weight552.72 g/mol
Exact Mass552.25
IUPAC Name(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C(F)=C(C(=C)c1nc2c(-c3ccc(C(=C)C)s3)nccc2[nH]1)\C(N)=C/C)c1cncc(CN2CCCC2)c1
InChIInChI=1S/C32H33FN6S/c1-6-24(34)28(29(33)20(4)23-15-22(16-35-17-23)18-39-13-7-8-14-39)21(5)32-37-25-11-12-36-31(30(25)38-32)27-10-9-26(40-27)19(2)3/h6,9-12,15-17H,2,4-5,7-8,13-14,18,34H2,1,3H3,(H,37,38)/b24-6+,29-28+
InChIKeyYJUWYCRIXWXWRG-ZMZWTGJGSA-N
XLogP7.52
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine with MolForge

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
Ikk-IN-3
CID 10215156
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-7-Methyl-N4-(1-Methylimidazol-4-Yl)thieno[3,2-D]pyrimidine-2,4-Diamine
CID 45275254
12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
CID 57344794
6-Methyl-2-[5-(2-pyridinyl)-2-thienyl]imidazo[1,2-a]pyridine
CID 2813457
2-thiophen-2-yl-3H-imidazo[4,5-c]quinoline
CID 10705898
N-(2-aminoethyl)-12-methyl-4-(1H-pyrrol-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093430
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine (CID 145033912) is (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine is C=C(/C(F)=C(C(=C)c1nc2c(-c3ccc(C(=C)C)s3)nccc2[nH]1)\C(N)=C/C)c1cncc(CN2CCCC2)c1.
What is the InChIKey of (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine?
The InChIKey is YJUWYCRIXWXWRG-ZMZWTGJGSA-N. The full InChI is InChI=1S/C32H33FN6S/c1-6-24(34)28(29(33)20(4)23-15-22(16-35-17-23)18-39-13-7-8-14-39)21(5)32-37-25-11-12-36-31(30(25)38-32)27-10-9-26(40-27)19(2)3/h6,9-12,15-17H,2,4-5,7-8,13-14,18,34H2,1,3H3,(H,37,38)/b24-6+,29-28+.
What are the key properties of (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine?
(2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine has a molecular weight of 552.72 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-4-[1-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 145033912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).