(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane

C89H113Cl2F2N15O7 — CID 159240607

IUPAC(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane
SMILESC.CCCCCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC.CCCCN(C)C/C=C/C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)CCCOC
InChIInChI=1S/C35H47N7O2.C27H32ClFN4O2.C26H30ClFN4O3.CH4/c1-8-9-18-40(4)19-12-15-35(43)38-30-22-26(33(44-7)24-32(30)41(5)21-20-39(2)3)23-34-36-17-16-29(37-34)28-25-42(6)31-14-11-10-13-27(28)31;1-4-6-7-12-33(3)13-8-9-21(34)14-19-15-22-25(17-26(19)35-5-2)30-18-31-27(22)32-20-10-11-24(29)23(28)16-20;1-4-35-25-16-24-21(26(30-17-29-24)31-19-8-9-23(28)22(27)15-19)14-18(25)13-20(33)7-5-10-32(2)11-6-12-34-3;/h10-17,22,24-25H,8-9,18-21,23H2,1-7H3,(H,38,43);8-11,15-18H,4-7,12-14H2,1-3H3,(H,30,31,32);5,7-9,14-17H,4,6,10-13H2,1-3H3,(H,29,30,31);1H4/b15-12+;9-8+;7-5+;
InChIKeyKUAUUNIXVRUSBD-DUMLCUPZSA-N
MW1613.88 g/mol
LogP17.65
Rot. Bonds41

About (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane

(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane (PubChem CID 159240607) has the molecular formula C89H113Cl2F2N15O7 and a molecular weight of 1613.88 g/mol. Its IUPAC name is (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane.

Molecular Properties

Compound Name(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane
PubChem CID159240607
Molecular FormulaC89H113Cl2F2N15O7
Molecular Weight1613.88 g/mol
Exact Mass1611.83
IUPAC Name(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane
SMILESC.CCCCCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC.CCCCN(C)C/C=C/C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)CCCOC
InChIInChI=1S/C35H47N7O2.C27H32ClFN4O2.C26H30ClFN4O3.CH4/c1-8-9-18-40(4)19-12-15-35(43)38-30-22-26(33(44-7)24-32(30)41(5)21-20-39(2)3)23-34-36-17-16-29(37-34)28-25-42(6)31-14-11-10-13-27(28)31;1-4-6-7-12-33(3)13-8-9-21(34)14-19-15-22-25(17-26(19)35-5-2)30-18-31-27(22)32-20-10-11-24(29)23(28)16-20;1-4-35-25-16-24-21(26(30-17-29-24)31-19-8-9-23(28)22(27)15-19)14-18(25)13-20(33)7-5-10-32(2)11-6-12-34-3;/h10-17,22,24-25H,8-9,18-21,23H2,1-7H3,(H,38,43);8-11,15-18H,4-7,12-14H2,1-3H3,(H,30,31,32);5,7-9,14-17H,4,6,10-13H2,1-3H3,(H,29,30,31);1H4/b15-12+;9-8+;7-5+;
InChIKeyKUAUUNIXVRUSBD-DUMLCUPZSA-N
XLogP17.65
TPSA222.69 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.88
LogP ≤ 517.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane?
The IUPAC name of (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane (CID 159240607) is (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane.
What is the SMILES notation for (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane?
The canonical SMILES for (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane is C.CCCCCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC.CCCCN(C)C/C=C/C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)CCCOC.
What is the InChIKey of (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane?
The InChIKey is KUAUUNIXVRUSBD-DUMLCUPZSA-N. The full InChI is InChI=1S/C35H47N7O2.C27H32ClFN4O2.C26H30ClFN4O3.CH4/c1-8-9-18-40(4)19-12-15-35(43)38-30-22-26(33(44-7)24-32(30)41(5)21-20-39(2)3)23-34-36-17-16-29(37-34)28-25-42(6)31-14-11-10-13-27(28)31;1-4-6-7-12-33(3)13-8-9-21(34)14-19-15-22-25(17-26(19)35-5-2)30-18-31-27(22)32-20-10-11-24(29)23(28)16-20;1-4-35-25-16-24-21(26(30-17-29-24)31-19-8-9-23(28)22(27)15-19)14-18(25)13-20(33)7-5-10-32(2)11-6-12-34-3;/h10-17,22,24-25H,8-9,18-21,23H2,1-7H3,(H,38,43);8-11,15-18H,4-7,12-14H2,1-3H3,(H,30,31,32);5,7-9,14-17H,4,6,10-13H2,1-3H3,(H,29,30,31);1H4/b15-12+;9-8+;7-5+;.
What are the key properties of (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane?
(E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane has a molecular weight of 1613.88 g/mol, XLogP of 17.65, 41 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[butyl(methyl)amino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]but-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[3-methoxypropyl(methyl)amino]pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-5-[methyl(pentyl)amino]pent-3-en-2-one;methane is sourced from PubChem (CID 159240607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).