N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane

C88H126ClFN18O15S3 — CID 161140380

About N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane (PubChem CID 161140380) has the molecular formula C88H126ClFN18O15S3 and a molecular weight of 1827.75 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane
• PubChem CID: 161140380
• Molecular Formula: C88H126ClFN18O15S3
• Molecular Weight: 1827.75 g/mol
• Exact Mass: 1825.85
• IUPAC Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane
• SMILES: C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1.COCCN1CC[C@H](N(C)c2ccc(N)cc2)C1.COCCN1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1.COCCN1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.S.S.S.[2H]CF
• InChI: InChI=1S/C28H34N6O4.C14H12ClN3O3.C14H21N3O3.C14H23N3O.C13H19N3O3.C4H8O.CH3F.3H2S/c1-5-26(35)30-21-7-6-8-24(17-21)38-27-25(37-4)18-29-28(32-27)31-20-9-11-22(12-10-20)33(2)23-13-14-34(19-23)15-16-36-3;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-15(12-3-5-13(6-4-12)17(18)19)14-7-8-16(11-14)9-10-20-2;1-16(13-5-3-12(15)4-6-13)14-7-8-17(11-14)9-10-18-2;1-19-9-8-15-7-6-12(10-15)14-11-2-4-13(5-3-11)16(17)18;1-2-4-5-3-1;1-2;;;/h5-12,17-18,23H,1,13-16,19H2,2-4H3,(H,30,35)(H,29,31,32);3-8H,1H2,2H3,(H,17,19);3-6,14H,7-11H2,1-2H3;3-6,14H,7-11,15H2,1-2H3;2-5,12,14H,6-10H2,1H3;1-4H2;1H3;3*1H2/t23-;;2*14-;12-;;;;;/m0.000...../s1/i;;;;;;1D
• InChIKey: UNJBTUFGRSPWQG-COGMMDGJSA-N
• XLogP: 13.98
• TPSA: 351.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.75
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane?

The IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane (CID 161140380) is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane.

What is the SMILES notation for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane?

The canonical SMILES for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane is C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1.COCCN1CC[C@H](N(C)c2ccc(N)cc2)C1.COCCN1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1.COCCN1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.S.S.S.[2H]CF.

What is the InChIKey of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane?

The InChIKey is UNJBTUFGRSPWQG-COGMMDGJSA-N. The full InChI is InChI=1S/C28H34N6O4.C14H12ClN3O3.C14H21N3O3.C14H23N3O.C13H19N3O3.C4H8O.CH3F.3H2S/c1-5-26(35)30-21-7-6-8-24(17-21)38-27-25(37-4)18-29-28(32-27)31-20-9-11-22(12-10-20)33(2)23-13-14-34(19-23)15-16-36-3;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-15(12-3-5-13(6-4-12)17(18)19)14-7-8-16(11-14)9-10-20-2;1-16(13-5-3-12(15)4-6-13)14-7-8-17(11-14)9-10-18-2;1-19-9-8-15-7-6-12(10-15)14-11-2-4-13(5-3-11)16(17)18;1-2-4-5-3-1;1-2;;;/h5-12,17-18,23H,1,13-16,19H2,2-4H3,(H,30,35)(H,29,31,32);3-8H,1H2,2H3,(H,17,19);3-6,14H,7-11H2,1-2H3;3-6,14H,7-11,15H2,1-2H3;2-5,12,14H,6-10H2,1H3;1-4H2;1H3;3*1H2/t23-;;2*14-;12-;;;;;/m0.000...../s1/i;;;;;;1D;;;.

What are the key properties of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane?

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane has a molecular weight of 1827.75 g/mol, XLogP of 13.98, 34 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane is sourced from PubChem (CID 161140380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).