N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride

C52H69ClN18O8 — CID 158840146

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cccnc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cccnc2C(C)(C)O)n1
InChIInChI=1S/C26H35N9O3.C23H31N9O4.C3H3ClO/c1-8-22(36)30-18-14-19(21(38-7)15-20(18)35(6)13-12-34(4)5)32-25-29-16-28-24(33-25)31-17-10-9-11-27-23(17)26(2,3)37;1-23(2,33)20-15(8-7-9-24-20)27-21-25-14-26-22(29-21)28-16-12-18(32(34)35)17(13-19(16)36-6)31(5)11-10-30(3)4;1-2-3(4)5/h8-11,14-16,37H,1,12-13H2,2-7H3,(H,30,36)(H2,28,29,31,32,33);7-9,12-14,33H,10-11H2,1-6H3,(H2,25,26,27,28,29);2H,1H2
InChIKeyIYDFXHWETCJPAV-UHFFFAOYSA-N
MW1109.69 g/mol
LogP6.95
Rot. Bonds24

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride (PubChem CID 158840146) has the molecular formula C52H69ClN18O8 and a molecular weight of 1109.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride
PubChem CID158840146
Molecular FormulaC52H69ClN18O8
Molecular Weight1109.69 g/mol
Exact Mass1108.52
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cccnc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cccnc2C(C)(C)O)n1
InChIInChI=1S/C26H35N9O3.C23H31N9O4.C3H3ClO/c1-8-22(36)30-18-14-19(21(38-7)15-20(18)35(6)13-12-34(4)5)32-25-29-16-28-24(33-25)31-17-10-9-11-27-23(17)26(2,3)37;1-23(2,33)20-15(8-7-9-24-20)27-21-25-14-26-22(29-21)28-16-12-18(32(34)35)17(13-19(16)36-6)31(5)11-10-30(3)4;1-2-3(4)5/h8-11,14-16,37H,1,12-13H2,2-7H3,(H,30,36)(H2,28,29,31,32,33);7-9,12-14,33H,10-11H2,1-6H3,(H2,25,26,27,28,29);2H,1H2
InChIKeyIYDFXHWETCJPAV-UHFFFAOYSA-N
XLogP6.95
TPSA312.43 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.69
LogP ≤ 56.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride (CID 158840146) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cccnc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cccnc2C(C)(C)O)n1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The InChIKey is IYDFXHWETCJPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3.C23H31N9O4.C3H3ClO/c1-8-22(36)30-18-14-19(21(38-7)15-20(18)35(6)13-12-34(4)5)32-25-29-16-28-24(33-25)31-17-10-9-11-27-23(17)26(2,3)37;1-23(2,33)20-15(8-7-9-24-20)27-21-25-14-26-22(29-21)28-16-12-18(32(34)35)17(13-19(16)36-6)31(5)11-10-30(3)4;1-2-3(4)5/h8-11,14-16,37H,1,12-13H2,2-7H3,(H,30,36)(H2,28,29,31,32,33);7-9,12-14,33H,10-11H2,1-6H3,(H2,25,26,27,28,29);2H,1H2.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride has a molecular weight of 1109.69 g/mol, XLogP of 6.95, 24 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol;prop-2-enoyl chloride is sourced from PubChem (CID 158840146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).