N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane

C55H71ClN12O6S2 — CID 159133925

About N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane (PubChem CID 159133925) has the molecular formula C55H71ClN12O6S2 and a molecular weight of 1095.84 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane
• PubChem CID: 159133925
• Molecular Formula: C55H71ClN12O6S2
• Molecular Weight: 1095.84 g/mol
• Exact Mass: 1094.47
• IUPAC Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C[C@H]4CCN(CCC)C4)cc3)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.COCCN1CC[C@H](Nc2ccc(N)cc2)C1.S.S
• InChI: InChI=1S/C28H34N6O2.C14H12ClN3O3.C13H21N3O.2H2S/c1-4-14-34-15-13-21(19-34)16-20-9-11-22(12-10-20)32-28-29-18-25(36-3)27(33-28)31-24-8-6-7-23(17-24)30-26(35)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-9-8-16-7-6-13(10-16)15-12-4-2-11(14)3-5-12;;/h5-12,17-18,21H,2,4,13-16,19H2,1,3H3,(H,30,35)(H2,29,31,32,33);3-8H,1H2,2H3,(H,17,19);2-5,13,15H,6-10,14H2,1H3;2*1H2/t21-;;13-;;/m1.0../s1
• InChIKey: KHFWVOXVLDVKMM-YZPFDBHRSA-N
• XLogP: 10.05
• TPSA: 215.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.84
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane?

The IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane (CID 159133925) is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane.

What is the SMILES notation for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane?

The canonical SMILES for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C[C@H]4CCN(CCC)C4)cc3)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.COCCN1CC[C@H](Nc2ccc(N)cc2)C1.S.S.

What is the InChIKey of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane?

The InChIKey is KHFWVOXVLDVKMM-YZPFDBHRSA-N. The full InChI is InChI=1S/C28H34N6O2.C14H12ClN3O3.C13H21N3O.2H2S/c1-4-14-34-15-13-21(19-34)16-20-9-11-22(12-10-20)32-28-29-18-25(36-3)27(33-28)31-24-8-6-7-23(17-24)30-26(35)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-9-8-16-7-6-13(10-16)15-12-4-2-11(14)3-5-12;;/h5-12,17-18,21H,2,4,13-16,19H2,1,3H3,(H,30,35)(H2,29,31,32,33);3-8H,1H2,2H3,(H,17,19);2-5,13,15H,6-10,14H2,1H3;2*1H2/t21-;;13-;;/m1.0../s1.

What are the key properties of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane?

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane has a molecular weight of 1095.84 g/mol, XLogP of 10.05, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[[5-methoxy-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;sulfane is sourced from PubChem (CID 159133925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).