2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H34N6O5S — CID 121409359

About 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409359) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121409359
• Molecular Formula: C25H34N6O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)NC(C)CS(C)(=O)=O)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: InChI=1S/C25H34N6O5S/c1-16(15-37(4,33)34)28-24(32)21-12-22(30-25(29-21)36-17(2)14-35-3)31-10-7-18(8-11-31)20-13-27-23-19(20)6-5-9-26-23/h5-6,9,12-13,16-18H,7-8,10-11,14-15H2,1-4H3,(H,26,27)(H,28,32)/t16?,17-/m1/s1
• InChIKey: RDYODSDNLCJACA-ZYMOGRSISA-N
• XLogP: 2.31
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409359) is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NC(C)CS(C)(=O)=O)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.

What is the InChIKey of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is RDYODSDNLCJACA-ZYMOGRSISA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-16(15-37(4,33)34)28-24(32)21-12-22(30-25(29-21)36-17(2)14-35-3)31-10-7-18(8-11-31)20-13-27-23-19(20)6-5-9-26-23/h5-6,9,12-13,16-18H,7-8,10-11,14-15H2,1-4H3,(H,26,27)(H,28,32)/t16?,17-/m1/s1.

What are the key properties of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).