tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C66H76F6N10O5S2 — CID 159811892

About tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 159811892) has the molecular formula C66H76F6N10O5S2 and a molecular weight of 1267.52 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
• PubChem CID: 159811892
• Molecular Formula: C66H76F6N10O5S2
• Molecular Weight: 1267.52 g/mol
• Exact Mass: 1266.53
• IUPAC Name: tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccccc1)c1ccc(C=O)cc1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)C1
• InChI: InChI=1S/C33H38F3N5O2S.C19H21NO3.C14H17F3N4S/c1-32(2,3)43-31(42)41(20-23-8-6-5-7-9-23)25-13-10-22(11-14-25)19-37-24-12-15-26(16-24)40(4)29-28-17-27(18-33(34,35)36)44-30(28)39-21-38-29;1-19(2,3)23-18(22)20(13-15-7-5-4-6-8-15)17-11-9-16(14-21)10-12-17;1-21(9-3-2-8(18)4-9)12-11-5-10(6-14(15,16)17)22-13(11)20-7-19-12/h5-11,13-14,17,21,24,26,37H,12,15-16,18-20H2,1-4H3;4-12,14H,13H2,1-3H3;5,7-9H,2-4,6,18H2,1H3/t24-,26+;;8-,9+/m0.0/s1
• InChIKey: NLDCBJLBJPAMHL-LUNGSUTBSA-N
• XLogP: 15.44
• TPSA: 172.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.52
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The IUPAC name of tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 159811892) is tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

What is the SMILES notation for tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The canonical SMILES for tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is CC(C)(C)OC(=O)N(Cc1ccccc1)c1ccc(C=O)cc1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)C1.

What is the InChIKey of tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The InChIKey is NLDCBJLBJPAMHL-LUNGSUTBSA-N. The full InChI is InChI=1S/C33H38F3N5O2S.C19H21NO3.C14H17F3N4S/c1-32(2,3)43-31(42)41(20-23-8-6-5-7-9-23)25-13-10-22(11-14-25)19-37-24-12-15-26(16-24)40(4)29-28-17-27(18-33(34,35)36)44-30(28)39-21-38-29;1-19(2,3)23-18(22)20(13-15-7-5-4-6-8-15)17-11-9-16(14-21)10-12-17;1-21(9-3-2-8(18)4-9)12-11-5-10(6-14(15,16)17)22-13(11)20-7-19-12/h5-11,13-14,17,21,24,26,37H,12,15-16,18-20H2,1-4H3;4-12,14H,13H2,1-3H3;5,7-9H,2-4,6,18H2,1H3/t24-,26+;;8-,9+/m0.0/s1.

What are the key properties of tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 1267.52 g/mol, XLogP of 15.44, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-benzyl-N-(4-formylphenyl)carbamate;tert-butyl N-benzyl-N-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 159811892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).