N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C32H32F3N5O3S — CID 143608056

About N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 143608056) has the molecular formula C32H32F3N5O3S and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 143608056
• Molecular Formula: C32H32F3N5O3S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(N[C@H](C)CO)n2)c1
• InChI: InChI=1S/C32H32F3N5O3S/c1-20(19-41)37-28-27(18-36-30(40-28)39-25-8-5-9-26(17-25)44(2,3)43)21-10-12-24(13-11-21)38-29(42)31(14-15-31)22-6-4-7-23(16-22)32(33,34)35/h4-13,16-18,20,41H,2,14-15,19H2,1,3H3,(H,38,42)(H2,36,37,39,40)/t20-,44?/m1/s1
• InChIKey: WYLZOTDBWHDEGF-VLSTYUSNSA-N
• XLogP: 6.07
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 143608056) is N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(N[C@H](C)CO)n2)c1.

What is the InChIKey of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is WYLZOTDBWHDEGF-VLSTYUSNSA-N. The full InChI is InChI=1S/C32H32F3N5O3S/c1-20(19-41)37-28-27(18-36-30(40-28)39-25-8-5-9-26(17-25)44(2,3)43)21-10-12-24(13-11-21)38-29(42)31(14-15-31)22-6-4-7-23(16-22)32(33,34)35/h4-13,16-18,20,41H,2,14-15,19H2,1,3H3,(H,38,42)(H2,36,37,39,40)/t20-,44?/m1/s1.

What are the key properties of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 623.70 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).