1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C89H118F10N22O6S6 — CID 159851707

About 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 159851707) has the molecular formula C89H118F10N22O6S6 and a molecular weight of 1974.45 g/mol. Its IUPAC name is 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 159851707
• Molecular Formula: C89H118F10N22O6S6
• Molecular Weight: 1974.45 g/mol
• Exact Mass: 1972.78
• IUPAC Name: 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C30H35F4N7O2.C30H36F3N7O2.C29H35F3N8O2.6H2S/c1-4-26(42)41-15-14-40(17-21(41)16-35-2)28-22-9-7-13-39(25-11-5-10-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-20-8-6-12-38(20)3;1-4-27(41)40-16-15-39(18-22(40)17-34-2)28-23-10-8-14-38(26-12-6-5-11-24(26)30(31,32)33)19-25(23)35-29(36-28)42-20-21-9-7-13-37(21)3;1-4-25(41)40-15-14-39(17-21(40)16-33-2)26-22-9-7-13-38(27-23(29(30,31)32)10-5-11-34-27)18-24(22)35-28(36-26)42-19-20-8-6-12-37(20)3;;;;;;/h4-5,10-11,20-21H,1,6-9,12-19H2,3H3;4-6,11-12,21-22H,1,7-10,13-20H2,3H3;4-5,10-11,20-21H,1,6-9,12-19H2,3H3;6*1H2/t20-,21-;21-,22-;20-,21-;;;;;;/m000....../s1
• InChIKey: NQAFANUDSPNAFE-UEIQLTGJSA-N
• XLogP: 12.34
• TPSA: 221.09 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.45
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (CID 159851707) is 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

What is the SMILES notation for 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is NQAFANUDSPNAFE-UEIQLTGJSA-N. The full InChI is InChI=1S/C30H35F4N7O2.C30H36F3N7O2.C29H35F3N8O2.6H2S/c1-4-26(42)41-15-14-40(17-21(41)16-35-2)28-22-9-7-13-39(25-11-5-10-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-20-8-6-12-38(20)3;1-4-27(41)40-16-15-39(18-22(40)17-34-2)28-23-10-8-14-38(26-12-6-5-11-24(26)30(31,32)33)19-25(23)35-29(36-28)42-20-21-9-7-13-37(21)3;1-4-25(41)40-15-14-39(17-21(40)16-33-2)26-22-9-7-13-38(27-23(29(30,31)32)10-5-11-34-27)18-24(22)35-28(36-26)42-19-20-8-6-12-37(20)3;;;;;;/h4-5,10-11,20-21H,1,6-9,12-19H2,3H3;4-6,11-12,21-22H,1,7-10,13-20H2,3H3;4-5,10-11,20-21H,1,6-9,12-19H2,3H3;6*1H2/t20-,21-;21-,22-;20-,21-;;;;;;/m000....../s1.

What are the key properties of 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 1974.45 g/mol, XLogP of 12.34, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 159851707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).