tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate

C31H39ClN8O3S — CID 178106828

About tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate

tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate (PubChem CID 178106828) has the molecular formula C31H39ClN8O3S and a molecular weight of 639.23 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate
• PubChem CID: 178106828
• Molecular Formula: C31H39ClN8O3S
• Molecular Weight: 639.23 g/mol
• Exact Mass: 638.26
• IUPAC Name: tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate
• SMILES: [H]/N=C/c1c(Cl)nc(-c2noc3c2CCCC3c2c(CCC)sc(NC(=O)OC(C)(C)C)c2C#N)nc1NCC1CCCN1C
• InChI: InChI=1S/C31H39ClN8O3S/c1-6-9-22-23(20(14-33)29(44-22)38-30(41)42-31(2,3)4)18-11-7-12-19-24(39-43-25(18)19)28-36-26(32)21(15-34)27(37-28)35-16-17-10-8-13-40(17)5/h15,17-18,34H,6-13,16H2,1-5H3,(H,38,41)(H,35,36,37)/b34-15+
• InChIKey: ZAKPOPNFRWKPRQ-PUHLOBNQSA-N
• XLogP: 6.99
• TPSA: 153.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.23
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate (CID 178106828) is tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate is [H]/N=C/c1c(Cl)nc(-c2noc3c2CCCC3c2c(CCC)sc(NC(=O)OC(C)(C)C)c2C#N)nc1NCC1CCCN1C.

What is the InChIKey of tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate?

The InChIKey is ZAKPOPNFRWKPRQ-PUHLOBNQSA-N. The full InChI is InChI=1S/C31H39ClN8O3S/c1-6-9-22-23(20(14-33)29(44-22)38-30(41)42-31(2,3)4)18-11-7-12-19-24(39-43-25(18)19)28-36-26(32)21(15-34)27(37-28)35-16-17-10-8-13-40(17)5/h15,17-18,34H,6-13,16H2,1-5H3,(H,38,41)(H,35,36,37)/b34-15+.

What are the key properties of tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate?

tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate has a molecular weight of 639.23 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[4-chloro-5-methanimidoyl-6-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-cyano-5-propylthiophen-2-yl]carbamate is sourced from PubChem (CID 178106828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).