1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

C30H37ClF3N9S2 — CID 87433707

About 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (PubChem CID 87433707) has the molecular formula C30H37ClF3N9S2 and a molecular weight of 680.27 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• PubChem CID: 87433707
• Molecular Formula: C30H37ClF3N9S2
• Molecular Weight: 680.27 g/mol
• Exact Mass: 679.23
• IUPAC Name: 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• SMILES: CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C30H37ClF3N9S2/c1-40(15-10-36-25-19-26(41-11-2-3-12-41)39-29(38-25)42-13-4-5-14-42)16-17-43(28(35)44)22-6-8-23(9-7-22)45-27-24(31)18-21(20-37-27)30(32,33)34/h6-9,18-20H,2-5,10-17H2,1H3,(H2,35,44)(H,36,38,39)
• InChIKey: RHQHZGIZZPRAIL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 89.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.27
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (CID 87433707) is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

What is the SMILES notation for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The canonical SMILES for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The InChIKey is RHQHZGIZZPRAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N9S2/c1-40(15-10-36-25-19-26(41-11-2-3-12-41)39-29(38-25)42-13-4-5-14-42)16-17-43(28(35)44)22-6-8-23(9-7-22)45-27-24(31)18-21(20-37-27)30(32,33)34/h6-9,18-20H,2-5,10-17H2,1H3,(H2,35,44)(H,36,38,39).

What are the key properties of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea has a molecular weight of 680.27 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is sourced from PubChem (CID 87433707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).