2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

C28H31N7O4S — CID 68853563

About 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (PubChem CID 68853563) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• PubChem CID: 68853563
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• SMILES: Cc1occc1-c1nc(N)c(OC[C@H](Cc2ccsc2)NC(=O)OCC(C)C)cc1-c1cnc2n[nH]c(C)c2n1
• InChI: InChI=1S/C28H31N7O4S/c1-15(2)12-39-28(36)31-19(9-18-6-8-40-14-18)13-38-23-10-21(22-11-30-27-24(32-22)16(3)34-35-27)25(33-26(23)29)20-5-7-37-17(20)4/h5-8,10-11,14-15,19H,9,12-13H2,1-4H3,(H2,29,33)(H,31,36)(H,30,34,35)/t19-/m0/s1
• InChIKey: RECVWXQBARHBSW-IBGZPJMESA-N
• XLogP: 5.31
• TPSA: 154.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (CID 68853563) is 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is Cc1occc1-c1nc(N)c(OC[C@H](Cc2ccsc2)NC(=O)OCC(C)C)cc1-c1cnc2n[nH]c(C)c2n1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The InChIKey is RECVWXQBARHBSW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-15(2)12-39-28(36)31-19(9-18-6-8-40-14-18)13-38-23-10-21(22-11-30-27-24(32-22)16(3)34-35-27)25(33-26(23)29)20-5-7-37-17(20)4/h5-8,10-11,14-15,19H,9,12-13H2,1-4H3,(H2,29,33)(H,31,36)(H,30,34,35)/t19-/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate has a molecular weight of 561.67 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 68853563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).