4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C31H28FN5O2 — CID 155569566

About 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 155569566) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
• PubChem CID: 155569566
• Molecular Formula: C31H28FN5O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.22
• IUPAC Name: 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
• SMILES: C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
• InChI: InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35)
• InChIKey: NDMFPYJIPPNZEM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 155569566) is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

What is the SMILES notation for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The canonical SMILES for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1.

What is the InChIKey of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The InChIKey is NDMFPYJIPPNZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35).

What are the key properties of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 521.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 155569566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).