N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C70H80N22O3S — CID 157454125

About N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 157454125) has the molecular formula C70H80N22O3S and a molecular weight of 1309.63 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 157454125
• Molecular Formula: C70H80N22O3S
• Molecular Weight: 1309.63 g/mol
• Exact Mass: 1308.65
• IUPAC Name: N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.CS(=O)(=O)n1cc(-c2ccnc(NC3CCCCC3)n2)c2cccnc21.Cn1cc(-c2ccnc(NC3CCCCC3)n2)c2cccnc21.c1cnc2[nH]cc(-c3ccnc(NC4CCNCC4)n3)c2c1
• InChI: InChI=1S/C18H20N6O.C18H21N5O2S.C18H21N5.C16H18N6/c1-12(25)24-9-5-13(6-10-24)22-18-20-8-4-16(23-18)15-11-21-17-14(15)3-2-7-19-17;1-26(24,25)23-12-15(14-8-5-10-19-17(14)23)16-9-11-20-18(22-16)21-13-6-3-2-4-7-13;1-23-12-15(14-8-5-10-19-17(14)23)16-9-11-20-18(22-16)21-13-6-3-2-4-7-13;1-2-12-13(10-20-15(12)18-6-1)14-5-9-19-16(22-14)21-11-3-7-17-8-4-11/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,21)(H,20,22,23);5,8-13H,2-4,6-7H2,1H3,(H,20,21,22);5,8-13H,2-4,6-7H2,1H3,(H,20,21,22);1-2,5-6,9-11,17H,3-4,7-8H2,(H,18,20)(H,19,21,22)
• InChIKey: BTDNSMLMWXFFGX-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 310.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.63
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 157454125) is N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.CS(=O)(=O)n1cc(-c2ccnc(NC3CCCCC3)n2)c2cccnc21.Cn1cc(-c2ccnc(NC3CCCCC3)n2)c2cccnc21.c1cnc2[nH]cc(-c3ccnc(NC4CCNCC4)n3)c2c1.

What is the InChIKey of N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is BTDNSMLMWXFFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.C18H21N5O2S.C18H21N5.C16H18N6/c1-12(25)24-9-5-13(6-10-24)22-18-20-8-4-16(23-18)15-11-21-17-14(15)3-2-7-19-17;1-26(24,25)23-12-15(14-8-5-10-19-17(14)23)16-9-11-20-18(22-16)21-13-6-3-2-4-7-13;1-23-12-15(14-8-5-10-19-17(14)23)16-9-11-20-18(22-16)21-13-6-3-2-4-7-13;1-2-12-13(10-20-15(12)18-6-1)14-5-9-19-16(22-14)21-11-3-7-17-8-4-11/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,21)(H,20,22,23);5,8-13H,2-4,6-7H2,1H3,(H,20,21,22);5,8-13H,2-4,6-7H2,1H3,(H,20,21,22);1-2,5-6,9-11,17H,3-4,7-8H2,(H,18,20)(H,19,21,22).

What are the key properties of N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 1309.63 g/mol, XLogP of 11.45, 13 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-cyclohexyl-4-(1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-piperidin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 157454125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).