3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid

C31H29N5O2 — CID 69009474

About 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid

3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid (PubChem CID 69009474) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 69009474
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(CNCc2ccc(-c3cc4c(NCCc5ccccc5)ncnc4[nH]3)cc2)cc1
• InChI: InChI=1S/C31H29N5O2/c37-29(38)15-12-23-6-8-24(9-7-23)19-32-20-25-10-13-26(14-11-25)28-18-27-30(34-21-35-31(27)36-28)33-17-16-22-4-2-1-3-5-22/h1-15,18,21,32H,16-17,19-20H2,(H,37,38)(H2,33,34,35,36)
• InChIKey: CSSKWTAPEAFEMD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid (CID 69009474) is 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNCc2ccc(-c3cc4c(NCCc5ccccc5)ncnc4[nH]3)cc2)cc1.

What is the InChIKey of 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid?

The InChIKey is CSSKWTAPEAFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c37-29(38)15-12-23-6-8-24(9-7-23)19-32-20-25-10-13-26(14-11-25)28-18-27-30(34-21-35-31(27)36-28)33-17-16-22-4-2-1-3-5-22/h1-15,18,21,32H,16-17,19-20H2,(H,37,38)(H2,33,34,35,36).

What are the key properties of 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid?

3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 503.61 g/mol, XLogP of 5.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69009474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).