(E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide

C31H30N6O2 — CID 24900835

About (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide (PubChem CID 24900835) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide
• PubChem CID: 24900835
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide
• SMILES: C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CNCc4ccc(/C=C/C(=O)NO)cc4)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C31H30N6O2/c1-21(25-5-3-2-4-6-25)35-30-27-17-28(36-31(27)34-20-33-30)26-14-11-24(12-15-26)19-32-18-23-9-7-22(8-10-23)13-16-29(38)37-39/h2-17,20-21,32,39H,18-19H2,1H3,(H,37,38)(H2,33,34,35,36)/b16-13+/t21-/m1/s1
• InChIKey: PAHIRCOTELPEBD-RDOKFVIMSA-N
• XLogP: 5.61
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide (CID 24900835) is (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CNCc4ccc(/C=C/C(=O)NO)cc4)cc3)cc12)c1ccccc1.

What is the InChIKey of (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide?

The InChIKey is PAHIRCOTELPEBD-RDOKFVIMSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-21(25-5-3-2-4-6-25)35-30-27-17-28(36-31(27)34-20-33-30)26-14-11-24(12-15-26)19-32-18-23-9-7-22(8-10-23)13-16-29(38)37-39/h2-17,20-21,32,39H,18-19H2,1H3,(H,37,38)(H2,33,34,35,36)/b16-13+/t21-/m1/s1.

What are the key properties of (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide?

(E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 518.62 g/mol, XLogP of 5.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[4-[[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 24900835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).