(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine

C36H52ClF3N6O3S — CID 142886963

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine (PubChem CID 142886963) has the molecular formula C36H52ClF3N6O3S and a molecular weight of 741.37 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine
• PubChem CID: 142886963
• Molecular Formula: C36H52ClF3N6O3S
• Molecular Weight: 741.37 g/mol
• Exact Mass: 740.35
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine
• SMILES: CC1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4cscc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1.CCCN(C)CCC
• InChI: InChI=1S/C29H35ClF3N5O3S.C7H17N/c1-17-2-6-37(7-3-17)27(40)19(10-18-11-22(29(31,32)33)26(34)23(30)12-18)13-25(39)36-8-4-21(5-9-36)38-14-20-15-42-16-24(20)35-28(38)41;1-4-6-8(3)7-5-2/h11-12,15-17,19,21H,2-10,13-14,34H2,1H3,(H,35,41);4-7H2,1-3H3/t19-;/m0./s1
• InChIKey: DJDIAGBNFYDFOY-FYZYNONXSA-N
• XLogP: 7.59
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.37
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine?

The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine (CID 142886963) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine.

What is the SMILES notation for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine?

The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine is CC1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4cscc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1.CCCN(C)CCC.

What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine?

The InChIKey is DJDIAGBNFYDFOY-FYZYNONXSA-N. The full InChI is InChI=1S/C29H35ClF3N5O3S.C7H17N/c1-17-2-6-37(7-3-17)27(40)19(10-18-11-22(29(31,32)33)26(34)23(30)12-18)13-25(39)36-8-4-21(5-9-36)38-14-20-15-42-16-24(20)35-28(38)41;1-4-6-8(3)7-5-2/h11-12,15-17,19,21H,2-10,13-14,34H2,1H3,(H,35,41);4-7H2,1-3H3/t19-;/m0./s1.

What are the key properties of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine?

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine has a molecular weight of 741.37 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 142886963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).