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

C19H27ClN6O4S — CID 146870730

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

5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 146870730) has the molecular formula C19H27ClN6O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 146870730
• Molecular Formula: C19H27ClN6O4S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.15
• IUPAC Name: 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: CC(C)CS(=O)(=O)C[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl
• InChI: InChI=1S/C19H27ClN6O4S/c1-11(2)9-31(27,28)10-12-7-29-17-15(8-30-16(12)17)24-18-14(20)5-21-19(25-18)23-13-4-22-26(3)6-13/h4-6,11-12,15-17H,7-10H2,1-3H3,(H2,21,23,24,25)/t12-,15-,16?,17?/m1/s1
• InChIKey: SNZCNMGJKOAAHB-SIUGARCYSA-N
• XLogP: 1.87
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 146870730) is 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is CC(C)CS(=O)(=O)C[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl.

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

The InChIKey is SNZCNMGJKOAAHB-SIUGARCYSA-N. The full InChI is InChI=1S/C19H27ClN6O4S/c1-11(2)9-31(27,28)10-12-7-29-17-15(8-30-16(12)17)24-18-14(20)5-21-19(25-18)23-13-4-22-26(3)6-13/h4-6,11-12,15-17H,7-10H2,1-3H3,(H2,21,23,24,25)/t12-,15-,16?,17?/m1/s1.

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

5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 470.98 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146870730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).