1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

C20H25F2N5O — CID 146343723

About 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343723) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146343723
• Molecular Formula: C20H25F2N5O
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.20
• IUPAC Name: 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C(C)C
• InChI: InChI=1S/C20H25F2N5O/c1-4-16(28)27-9-12(5-6-15(27)11(2)3)26-19-17-13(14-7-20(14,21)22)8-23-18(17)24-10-25-19/h4,8,10-12,14-15H,1,5-7,9H2,2-3H3,(H2,23,24,25,26)/t12-,14-,15-/m1/s1
• InChIKey: BMTKJPSVZZUNBN-BPLDGKMQSA-N
• XLogP: 3.69
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	3.69
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-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (CID 146343723) is 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.

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

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

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

The InChIKey is BMTKJPSVZZUNBN-BPLDGKMQSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-4-16(28)27-9-12(5-6-15(27)11(2)3)26-19-17-13(14-7-20(14,21)22)8-23-18(17)24-10-25-19/h4,8,10-12,14-15H,1,5-7,9H2,2-3H3,(H2,23,24,25,26)/t12-,14-,15-/m1/s1.

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

1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).