azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

C98H128N36O3 — CID 158284864

About azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 158284864) has the molecular formula C98H128N36O3 and a molecular weight of 1858.35 g/mol. Its IUPAC name is azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 158284864
• Molecular Formula: C98H128N36O3
• Molecular Weight: 1858.35 g/mol
• Exact Mass: 1857.10
• IUPAC Name: azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCC5)n(N5CCCCC5)c4n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCCC5)n(N5CCCCC5)c4n3)nc2)CC1.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1N1CCCCC1.O=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/2C26H35N9O.C25H33N9O.C21H25N9/c1-31-13-15-32(16-14-31)21-7-8-23(27-19-21)29-26-28-18-20-17-22(25(36)33-9-5-6-10-33)35(24(20)30-26)34-11-3-2-4-12-34;36-25(33-11-3-1-4-12-33)22-17-20-18-29-26(31-24(20)35(22)34-13-5-2-6-14-34)30-23-8-7-21(19-28-23)32-15-9-27-10-16-32;1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33;22-13-18-12-16-14-25-21(27-20(16)30(18)29-8-2-1-3-9-29)26-19-5-4-17(15-24-19)28-10-6-23-7-11-28/h7-8,17-19H,2-6,9-16H2,1H3,(H,27,28,29,30);7-8,17-19,27H,1-6,9-16H2,(H,28,29,30,31);6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29);4-5,12,14-15,23H,1-3,6-11H2,(H,24,25,26,27)
• InChIKey: GKQOTZVVPTWVGN-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 363.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.35
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 158284864) is azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCC5)n(N5CCCCC5)c4n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCCC5)n(N5CCCCC5)c4n3)nc2)CC1.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1N1CCCCC1.O=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1N1CCCCC1)N1CCCCC1.

What is the InChIKey of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is GKQOTZVVPTWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H35N9O.C25H33N9O.C21H25N9/c1-31-13-15-32(16-14-31)21-7-8-23(27-19-21)29-26-28-18-20-17-22(25(36)33-9-5-6-10-33)35(24(20)30-26)34-11-3-2-4-12-34;36-25(33-11-3-1-4-12-33)22-17-20-18-29-26(31-24(20)35(22)34-13-5-2-6-14-34)30-23-8-7-21(19-28-23)32-15-9-27-10-16-32;1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33;22-13-18-12-16-14-25-21(27-20(16)30(18)29-8-2-1-3-9-29)26-19-5-4-17(15-24-19)28-10-6-23-7-11-28/h7-8,17-19H,2-6,9-16H2,1H3,(H,27,28,29,30);7-8,17-19,27H,1-6,9-16H2,(H,28,29,30,31);6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29);4-5,12,14-15,23H,1-3,6-11H2,(H,24,25,26,27).

What are the key properties of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 1858.35 g/mol, XLogP of 9.67, 19 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone;[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carbonitrile;[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158284864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).