1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C19H23F2N5O — CID 146343704

About 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343704) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146343704
• Molecular Formula: C19H23F2N5O
• Molecular Weight: 375.42 g/mol
• Exact Mass: 375.19
• IUPAC Name: 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4(C)CC4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/C19H23F2N5O/c1-4-14(27)26-8-12(6-5-11(26)2)25-17-15-13(18(3)9-19(18,20)21)7-22-16(15)23-10-24-17/h4,7,10-12H,1,5-6,8-9H2,2-3H3,(H2,22,23,24,25)/t11-,12+,18?/m0/s1
• InChIKey: BRGHPZDTTXGLLD-AADFBRNSSA-N
• XLogP: 3.23
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.42
LogP ≤ 5	3.23
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 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146343704) is 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4(C)CC4(F)F)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is BRGHPZDTTXGLLD-AADFBRNSSA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-4-14(27)26-8-12(6-5-11(26)2)25-17-15-13(18(3)9-19(18,20)21)7-22-16(15)23-10-24-17/h4,7,10-12H,1,5-6,8-9H2,2-3H3,(H2,22,23,24,25)/t11-,12+,18?/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 375.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-(2,2-difluoro-1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).