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

C34H49FN8O — CID 174104008

IUPACN-[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
SMILESC=CC(=O)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c(N=C)c(N(CCC)C(C)C)c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H49FN8O/c1-11-16-43(24(4)5)32-21-26(19-27(35)34(32)37-7)28(14-15-36-6)38-23-39-29-22-30(40-33(44)13-3)31(20-25(29)12-2)42(10)18-17-41(8)9/h13-15,19-22,24,39H,3,6-7,11-12,16-18,23H2,1-2,4-5,8-10H3,(H,40,44)/b15-14-,38-28?
InChIKeyTURUECUAWSLDCF-FHGZYKRRSA-N
MW604.82 g/mol
LogP6.54
Rot. Bonds18

About 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

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 (PubChem CID 174104008) has the molecular formula C34H49FN8O and a molecular weight of 604.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID174104008
Molecular FormulaC34H49FN8O
Molecular Weight604.82 g/mol
Exact Mass604.40
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c(N=C)c(N(CCC)C(C)C)c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H49FN8O/c1-11-16-43(24(4)5)32-21-26(19-27(35)34(32)37-7)28(14-15-36-6)38-23-39-29-22-30(40-33(44)13-3)31(20-25(29)12-2)42(10)18-17-41(8)9/h13-15,19-22,24,39H,3,6-7,11-12,16-18,23H2,1-2,4-5,8-10H3,(H,40,44)/b15-14-,38-28?
InChIKeyTURUECUAWSLDCF-FHGZYKRRSA-N
XLogP6.54
TPSA87.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 56.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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]-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
(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-[[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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155519739
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-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538869
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]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538868
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(NCN=C(/C=C\N=C)c2cc(F)c(N=C)c(N(CCC)C(C)C)c2)c(CC)cc1N(C)CCN(C)C.
What is the InChIKey of 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?
The InChIKey is TURUECUAWSLDCF-FHGZYKRRSA-N. The full InChI is InChI=1S/C34H49FN8O/c1-11-16-43(24(4)5)32-21-26(19-27(35)34(32)37-7)28(14-15-36-6)38-23-39-29-22-30(40-33(44)13-3)31(20-25(29)12-2)42(10)18-17-41(8)9/h13-15,19-22,24,39H,3,6-7,11-12,16-18,23H2,1-2,4-5,8-10H3,(H,40,44)/b15-14-,38-28?.
What are the key properties of 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?
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 has a molecular weight of 604.82 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174104008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).