N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C56H57F7N14O4 — CID 130340114

IUPACN-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4cc(F)c(CCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-c7c[nH]c8c(F)c(C(F)(F)F)c(F)cc78)n6)cc5NC(=O)C=C)c(F)c34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C56H57F7N14O4/c1-10-47(78)68-38-24-41(45(80-8)26-43(38)76(6)20-18-74(3)4)73-55-65-16-13-37(71-55)33-29-66-42-23-34(57)30(51(59)49(33)42)14-17-75(5)19-21-77(7)44-27-46(81-9)40(25-39(44)69-48(79)11-2)72-54-64-15-12-36(70-54)32-28-67-53-31(32)22-35(58)50(52(53)60)56(61,62)63/h10-13,15-16,22-29,66-67H,1-2,14,17-21H2,3-9H3,(H,68,78)(H,69,79)(H,64,70,72)(H,65,71,73)
InChIKeyXERUPINVBSOCRE-UHFFFAOYSA-N
MW1123.15 g/mol
LogP10.50
Rot. Bonds23

About N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130340114) has the molecular formula C56H57F7N14O4 and a molecular weight of 1123.15 g/mol. Its IUPAC name is N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID130340114
Molecular FormulaC56H57F7N14O4
Molecular Weight1123.15 g/mol
Exact Mass1122.46
IUPAC NameN-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4cc(F)c(CCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-c7c[nH]c8c(F)c(C(F)(F)F)c(F)cc78)n6)cc5NC(=O)C=C)c(F)c34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C56H57F7N14O4/c1-10-47(78)68-38-24-41(45(80-8)26-43(38)76(6)20-18-74(3)4)73-55-65-16-13-37(71-55)33-29-66-42-23-34(57)30(51(59)49(33)42)14-17-75(5)19-21-77(7)44-27-46(81-9)40(25-39(44)69-48(79)11-2)72-54-64-15-12-36(70-54)32-28-67-53-31(32)22-35(58)50(52(53)60)56(61,62)63/h10-13,15-16,22-29,66-67H,1-2,14,17-21H2,3-9H3,(H,68,78)(H,69,79)(H,64,70,72)(H,65,71,73)
InChIKeyXERUPINVBSOCRE-UHFFFAOYSA-N
XLogP10.50
TPSA196.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.15
LogP ≤ 510.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130340114) is N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4cc(F)c(CCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-c7c[nH]c8c(F)c(C(F)(F)F)c(F)cc78)n6)cc5NC(=O)C=C)c(F)c34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XERUPINVBSOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F7N14O4/c1-10-47(78)68-38-24-41(45(80-8)26-43(38)76(6)20-18-74(3)4)73-55-65-16-13-37(71-55)33-29-66-42-23-34(57)30(51(59)49(33)42)14-17-75(5)19-21-77(7)44-27-46(81-9)40(25-39(44)69-48(79)11-2)72-54-64-15-12-36(70-54)32-28-67-53-31(32)22-35(58)50(52(53)60)56(61,62)63/h10-13,15-16,22-29,66-67H,1-2,14,17-21H2,3-9H3,(H,68,78)(H,69,79)(H,64,70,72)(H,65,71,73).
What are the key properties of N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1123.15 g/mol, XLogP of 10.50, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130340114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).