2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine

C30H39FN8 — CID 174103997

IUPAC2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
SMILESC=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c3nc(C)cn3c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H39FN8/c1-9-21(3)35-28-17-27(23(10-2)16-29(28)38(8)14-13-37(6)7)34-20-33-26(11-12-32-5)24-15-25(31)30-36-22(4)18-39(30)19-24/h9,11-12,15-19,34-35H,1,3,5,10,13-14,20H2,2,4,6-8H3/b12-11-,33-26?
InChIKeyDVEPMWXLCLQMSP-SBWRONMJSA-N
MW530.70 g/mol
LogP5.53
Rot. Bonds14

About 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 174103997) has the molecular formula C30H39FN8 and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
PubChem CID174103997
Molecular FormulaC30H39FN8
Molecular Weight530.70 g/mol
Exact Mass530.33
IUPAC Name2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
SMILESC=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c3nc(C)cn3c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H39FN8/c1-9-21(3)35-28-17-27(23(10-2)16-29(28)38(8)14-13-37(6)7)34-20-33-26(11-12-32-5)24-15-25(31)30-36-22(4)18-39(30)19-24/h9,11-12,15-19,34-35H,1,3,5,10,13-14,20H2,2,4,6-8H3/b12-11-,33-26?
InChIKeyDVEPMWXLCLQMSP-SBWRONMJSA-N
XLogP5.53
TPSA72.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
CID 174104012
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine
CID 174104010
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethyl-5-[[[(Z)-1-[3-fluoro-4-(methylideneamino)-5-[propan-2-yl(propyl)amino]phenyl]-3-(methylideneamino)prop-2-enylidene]amino]methylamino]phenyl]prop-2-enamide
CID 174104008
(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile
CID 174104061
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138701566
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine
CID 170144501
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide
CID 170144069
N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377685
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[6-fluoro-4-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 139377726
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538538
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538722

Frequently Asked Questions

What is the IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine (CID 174103997) is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine is C=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c3nc(C)cn3c2)c(CC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is DVEPMWXLCLQMSP-SBWRONMJSA-N. The full InChI is InChI=1S/C30H39FN8/c1-9-21(3)35-28-17-27(23(10-2)16-29(28)38(8)14-13-37(6)7)34-20-33-26(11-12-32-5)24-15-25(31)30-36-22(4)18-39(30)19-24/h9,11-12,15-19,34-35H,1,3,5,10,13-14,20H2,2,4,6-8H3/b12-11-,33-26?.
What are the key properties of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 530.70 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 174103997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).