4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C19H27ClN6O4S — CID 159978412

About 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 159978412) has the molecular formula C19H27ClN6O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 159978412
• Molecular Formula: C19H27ClN6O4S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.15
• IUPAC Name: 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cn1cc(Nc2ncc(Cl)c(NC3COC4C(CS(=O)(=O)C(C)(C)C)COC34)n2)cn1
• InChI: InChI=1S/C19H27ClN6O4S/c1-19(2,3)31(27,28)10-11-8-29-16-14(9-30-15(11)16)24-17-13(20)6-21-18(25-17)23-12-5-22-26(4)7-12/h5-7,11,14-16H,8-10H2,1-4H3,(H2,21,23,24,25)
• InChIKey: OFLKIHMTJOZWRX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 159978412) is 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NC3COC4C(CS(=O)(=O)C(C)(C)C)COC34)n2)cn1.

What is the InChIKey of 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is OFLKIHMTJOZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O4S/c1-19(2,3)31(27,28)10-11-8-29-16-14(9-30-15(11)16)24-17-13(20)6-21-18(25-17)23-12-5-22-26(4)7-12/h5-7,11,14-16H,8-10H2,1-4H3,(H2,21,23,24,25).

What are the key properties of 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 470.98 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159978412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).