N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C61H68FN15O6 — CID 145177356

About N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 145177356) has the molecular formula C61H68FN15O6 and a molecular weight of 1126.31 g/mol. Its IUPAC name is N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 145177356
• Molecular Formula: C61H68FN15O6
• Molecular Weight: 1126.31 g/mol
• Exact Mass: 1125.55
• IUPAC Name: N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ncccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)c1cc(-c2cn3c4c(cccc24)OC2(CC2)C3)nc(Nc2cc(NC(=O)C=C)c(N(C)CC(C)(C)N(C)C)cc2OC)n1
• InChI: InChI=1S/C61H68FN15O6/c1-12-52(78)65-41-26-43(68-58-64-31-39(62)55(71-58)54-37-17-15-21-63-57(37)77-24-25-82-33-47(54)77)49(80-10)29-45(41)73(7)22-23-74(8)51-28-40(38-32-76-35-61(19-20-61)83-48-18-14-16-36(38)56(48)76)67-59(70-51)69-44-27-42(66-53(79)13-2)46(30-50(44)81-11)75(9)34-60(3,4)72(5)6/h12-18,21,26-32H,1-2,19-20,22-25,33-35H2,3-11H3,(H,65,78)(H,66,79)(H,64,68,71)(H,67,69,70)
• InChIKey: XJHXOVZRUOXQQH-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 206.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.31
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 145177356) is N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ncccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)c1cc(-c2cn3c4c(cccc24)OC2(CC2)C3)nc(Nc2cc(NC(=O)C=C)c(N(C)CC(C)(C)N(C)C)cc2OC)n1.

What is the InChIKey of N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XJHXOVZRUOXQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68FN15O6/c1-12-52(78)65-41-26-43(68-58-64-31-39(62)55(71-58)54-37-17-15-21-63-57(37)77-24-25-82-33-47(54)77)49(80-10)29-45(41)73(7)22-23-74(8)51-28-40(38-32-76-35-61(19-20-61)83-48-18-14-16-36(38)56(48)76)67-59(70-51)69-44-27-42(66-53(79)13-2)46(30-50(44)81-11)75(9)34-60(3,4)72(5)6/h12-18,21,26-32H,1-2,19-20,22-25,33-35H2,3-11H3,(H,65,78)(H,66,79)(H,64,68,71)(H,67,69,70).

What are the key properties of N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1126.31 g/mol, XLogP of 9.60, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[4-[[2-(dimethylamino)-2-methylpropyl]-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-4-yl]-methylamino]ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 145177356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).