1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane

C64H83Cl2F6N13O6S4 — CID 159239487

About 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159239487) has the molecular formula C64H83Cl2F6N13O6S4 and a molecular weight of 1443.61 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159239487
• Molecular Formula: C64H83Cl2F6N13O6S4
• Molecular Weight: 1443.61 g/mol
• Exact Mass: 1441.48
• IUPAC Name: 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C30H35ClF3N7O2.C28H34ClF3N6O.C6H6O3.4H2S/c1-4-26(42)41-15-14-40(17-21(41)16-35-3)28-22-11-13-39(25-10-6-9-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-20-8-7-12-38(20)5-2;1-3-36-12-6-8-20(36)18-39-27-34-23-17-37(24-10-4-9-22(29)25(24)28(30,31)32)14-11-21(23)26(35-27)38-13-5-7-19(16-38)15-33-2;1-3-5(7)9-6(8)4-2;;;;/h4,6,9-10,20-21H,1,5,7-8,11-19H2,2H3;4,9-10,19-20H,3,5-8,11-18H2,1H3;3-4H,1-2H2;4*1H2/t20-,21-;19-,20-;;;;;/m00...../s1
• InChIKey: KTWXUKYLAGXLIS-XMHDCNCPSA-N
• XLogP: 11.29
• TPSA: 161.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.61
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane (CID 159239487) is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is KTWXUKYLAGXLIS-XMHDCNCPSA-N. The full InChI is InChI=1S/C30H35ClF3N7O2.C28H34ClF3N6O.C6H6O3.4H2S/c1-4-26(42)41-15-14-40(17-21(41)16-35-3)28-22-11-13-39(25-10-6-9-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-20-8-7-12-38(20)5-2;1-3-36-12-6-8-20(36)18-39-27-34-23-17-37(24-10-4-9-22(29)25(24)28(30,31)32)14-11-21(23)26(35-27)38-13-5-7-19(16-38)15-33-2;1-3-5(7)9-6(8)4-2;;;;/h4,6,9-10,20-21H,1,5,7-8,11-19H2,2H3;4,9-10,19-20H,3,5-8,11-18H2,1H3;3-4H,1-2H2;4*1H2/t20-,21-;19-,20-;;;;;/m00...../s1.

What are the key properties of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 1443.61 g/mol, XLogP of 11.29, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).