N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C28H32N8O2 — CID 118475645

About N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475645) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475645
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1
• InChI: InChI=1S/C28H32N8O2/c1-4-25(37)31-20-7-5-6-19(16-20)18-30-27-22-10-11-29-26(22)33-28(34-27)32-23-9-8-21(17-24(23)38-3)36-14-12-35(2)13-15-36/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,31,37)(H3,29,30,32,33,34)
• InChIKey: SGUCMEZSHNACAP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475645) is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is SGUCMEZSHNACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-4-25(37)31-20-7-5-6-19(16-20)18-30-27-22-10-11-29-26(22)33-28(34-27)32-23-9-8-21(17-24(23)38-3)36-14-12-35(2)13-15-36/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,31,37)(H3,29,30,32,33,34).

What are the key properties of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 512.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).