N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride

C54H73ClN18O8 — CID 159824212

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cnc(C)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cnc(C)cc2C(C)(C)O)n1
InChIInChI=1S/C27H37N9O3.C24H33N9O4.C3H3ClO/c1-9-24(37)31-19-13-20(23(39-8)14-22(19)36(7)11-10-35(5)6)32-25-29-16-30-26(34-25)33-21-15-28-17(2)12-18(21)27(3,4)38;1-15-10-16(24(2,3)34)18(13-25-15)29-23-27-14-26-22(30-23)28-17-11-20(33(35)36)19(12-21(17)37-7)32(6)9-8-31(4)5;1-2-3(4)5/h9,12-16,38H,1,10-11H2,2-8H3,(H,31,37)(H2,29,30,32,33,34);10-14,34H,8-9H2,1-7H3,(H2,26,27,28,29,30);2H,1H2
InChIKeyNMPVDSVJZAYKBC-UHFFFAOYSA-N
MW1137.75 g/mol
LogP7.56
Rot. Bonds24

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride (PubChem CID 159824212) has the molecular formula C54H73ClN18O8 and a molecular weight of 1137.75 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride
PubChem CID159824212
Molecular FormulaC54H73ClN18O8
Molecular Weight1137.75 g/mol
Exact Mass1136.55
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cnc(C)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cnc(C)cc2C(C)(C)O)n1
InChIInChI=1S/C27H37N9O3.C24H33N9O4.C3H3ClO/c1-9-24(37)31-19-13-20(23(39-8)14-22(19)36(7)11-10-35(5)6)32-25-29-16-30-26(34-25)33-21-15-28-17(2)12-18(21)27(3,4)38;1-15-10-16(24(2,3)34)18(13-25-15)29-23-27-14-26-22(30-23)28-17-11-20(33(35)36)19(12-21(17)37-7)32(6)9-8-31(4)5;1-2-3(4)5/h9,12-16,38H,1,10-11H2,2-8H3,(H,31,37)(H2,29,30,32,33,34);10-14,34H,8-9H2,1-7H3,(H2,26,27,28,29,30);2H,1H2
InChIKeyNMPVDSVJZAYKBC-UHFFFAOYSA-N
XLogP7.56
TPSA312.43 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.75
LogP ≤ 57.56
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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride (CID 159824212) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cnc(C)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cnc(C)cc2C(C)(C)O)n1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
The InChIKey is NMPVDSVJZAYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3.C24H33N9O4.C3H3ClO/c1-9-24(37)31-19-13-20(23(39-8)14-22(19)36(7)11-10-35(5)6)32-25-29-16-30-26(34-25)33-21-15-28-17(2)12-18(21)27(3,4)38;1-15-10-16(24(2,3)34)18(13-25-15)29-23-27-14-26-22(30-23)28-17-11-20(33(35)36)19(12-21(17)37-7)32(6)9-8-31(4)5;1-2-3(4)5/h9,12-16,38H,1,10-11H2,2-8H3,(H,31,37)(H2,29,30,32,33,34);10-14,34H,8-9H2,1-7H3,(H2,26,27,28,29,30);2H,1H2.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride has a molecular weight of 1137.75 g/mol, XLogP of 7.56, 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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-methyl-4-pyridinyl]propan-2-ol;prop-2-enoyl chloride is sourced from PubChem (CID 159824212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).