2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C38H55N13O — CID 158993921

About 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158993921) has the molecular formula C38H55N13O and a molecular weight of 709.95 g/mol. Its IUPAC name is 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158993921
• Molecular Formula: C38H55N13O
• Molecular Weight: 709.95 g/mol
• Exact Mass: 709.47
• IUPAC Name: 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)CN(Cc1ccccc1NCC(=O)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1)CC(C)C.c1nc(N[C@H]2CCCNC2)c2cc[nH]c2n1
• InChI: InChI=1S/C27H40N8O.C11H15N5/c1-19(2)14-34(15-20(3)4)16-21-8-5-6-10-24(21)28-13-25(36)35-11-7-9-22(17-35)32-26-23-12-31-33-27(23)30-18-29-26;1-2-8(6-12-4-1)16-11-9-3-5-13-10(9)14-7-15-11/h5-6,8,10,12,18-20,22,28H,7,9,11,13-17H2,1-4H3,(H2,29,30,31,32,33);3,5,7-8,12H,1-2,4,6H2,(H2,13,14,15,16)/t22-;8-/m00/s1
• InChIKey: JQMRXULAOZMEFJ-WTEWVUKRSA-N
• XLogP: 5.10
• TPSA: 167.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	709.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158993921) is 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)CN(Cc1ccccc1NCC(=O)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1)CC(C)C.c1nc(N[C@H]2CCCNC2)c2cc[nH]c2n1.

What is the InChIKey of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is JQMRXULAOZMEFJ-WTEWVUKRSA-N. The full InChI is InChI=1S/C27H40N8O.C11H15N5/c1-19(2)14-34(15-20(3)4)16-21-8-5-6-10-24(21)28-13-25(36)35-11-7-9-22(17-35)32-26-23-12-31-33-27(23)30-18-29-26;1-2-8(6-12-4-1)16-11-9-3-5-13-10(9)14-7-15-11/h5-6,8,10,12,18-20,22,28H,7,9,11,13-17H2,1-4H3,(H2,29,30,31,32,33);3,5,7-8,12H,1-2,4,6H2,(H2,13,14,15,16)/t22-;8-/m00/s1.

What are the key properties of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 709.95 g/mol, XLogP of 5.10, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158993921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).