tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate

C24H32ClN5O5S — CID 170337896

About tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate

tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate (PubChem CID 170337896) has the molecular formula C24H32ClN5O5S and a molecular weight of 538.07 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
• PubChem CID: 170337896
• Molecular Formula: C24H32ClN5O5S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.18
• IUPAC Name: tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
• SMILES: Cc1c(C[C@@H](C)NC(=O)OC(C)(C)C)oc2c(N(Cc3nccs3)C(=O)OC(C)(C)C)nc(Cl)nc12
• InChI: InChI=1S/C24H32ClN5O5S/c1-13(27-21(31)34-23(3,4)5)11-15-14(2)17-18(33-15)19(29-20(25)28-17)30(12-16-26-9-10-36-16)22(32)35-24(6,7)8/h9-10,13H,11-12H2,1-8H3,(H,27,31)/t13-/m1/s1
• InChIKey: BBZVCYOIVIGQAO-CYBMUJFWSA-N
• XLogP: 6.04
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate (CID 170337896) is tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate is Cc1c(C[C@@H](C)NC(=O)OC(C)(C)C)oc2c(N(Cc3nccs3)C(=O)OC(C)(C)C)nc(Cl)nc12.

What is the InChIKey of tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate?

The InChIKey is BBZVCYOIVIGQAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H32ClN5O5S/c1-13(27-21(31)34-23(3,4)5)11-15-14(2)17-18(33-15)19(29-20(25)28-17)30(12-16-26-9-10-36-16)22(32)35-24(6,7)8/h9-10,13H,11-12H2,1-8H3,(H,27,31)/t13-/m1/s1.

What are the key properties of tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate?

tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate has a molecular weight of 538.07 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 170337896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).