N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161125705) has the molecular formula C68H64ClF7N14O10 and a molecular weight of 1405.79 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID	161125705
Molecular Formula	C68H64ClF7N14O10
Molecular Weight	1405.79 g/mol
Exact Mass	1404.45
IUPAC Name	N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1
InChI	InChI=1S/C23H21F4N5O3.C23H22F2N4O3.C22H21ClFN5O4/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)
InChIKey	ULNKPDZXVSPMSW-UHFFFAOYSA-N
XLogP	13.45
TPSA	311.40 Å²
H-Bond Donors	10
H-Bond Acceptors	22
Rotatable Bonds	31
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.79
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161125705) is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ULNKPDZXVSPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3.C23H22F2N4O3.C22H21ClFN5O4/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29).

What are the key properties of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

Where does this data come from?

All data for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161125705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).