N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H35N9O — CID 166072371

About N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072371) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 166072371
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
• InChI: InChI=1S/C27H35N9O/c1-33-12-14-36(15-13-33)20-7-10-35(11-8-20)21-4-5-23(24(16-21)37-3)30-27-31-25(19-17-29-34(2)18-19)22-6-9-28-26(22)32-27/h4-6,9,16-18,20H,7-8,10-15H2,1-3H3,(H2,28,30,31,32)
• InChIKey: IDTXZVZQHQAJQE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072371) is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1.

What is the InChIKey of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is IDTXZVZQHQAJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-33-12-14-36(15-13-33)20-7-10-35(11-8-20)21-4-5-23(24(16-21)37-3)30-27-31-25(19-17-29-34(2)18-19)22-6-9-28-26(22)32-27/h4-6,9,16-18,20H,7-8,10-15H2,1-3H3,(H2,28,30,31,32).

What are the key properties of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 501.64 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).