N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

C48H45FN10O7 — CID 143919307

IUPACN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H26N4O4.C23H19FN6O3/c1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29)
InChIKeyUFMRAQWRAKBLIB-UHFFFAOYSA-N
MW892.95 g/mol
LogP8.55
Rot. Bonds16

About N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 143919307) has the molecular formula C48H45FN10O7 and a molecular weight of 892.95 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
PubChem CID143919307
Molecular FormulaC48H45FN10O7
Molecular Weight892.95 g/mol
Exact Mass892.35
IUPAC NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H26N4O4.C23H19FN6O3/c1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29)
InChIKeyUFMRAQWRAKBLIB-UHFFFAOYSA-N
XLogP8.55
TPSA203.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.95
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (CID 143919307) is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.
What is the InChIKey of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is UFMRAQWRAKBLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4.C23H19FN6O3/c1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29).
What are the key properties of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 892.95 g/mol, XLogP of 8.55, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 143919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).