1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C22H27F2N5O — CID 146343880

IUPAC1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@]5(C4)CC5(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C22H27F2N5O/c1-3-17(30)29-10-15(5-4-13(29)2)28-20-18-16(9-25-19(18)26-12-27-20)14-6-7-21(8-14)11-22(21,23)24/h3,9,12-15H,1,4-8,10-11H2,2H3,(H2,25,26,27,28)/t13-,14+,15+,21-/m0/s1
InChIKeyUVMRUUAXXSEKBU-ZLOLFTAESA-N
MW415.49 g/mol
LogP4.23
Rot. Bonds4

About 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343880) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID146343880
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@]5(C4)CC5(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C22H27F2N5O/c1-3-17(30)29-10-15(5-4-13(29)2)28-20-18-16(9-25-19(18)26-12-27-20)14-6-7-21(8-14)11-22(21,23)24/h3,9,12-15H,1,4-8,10-11H2,2H3,(H2,25,26,27,28)/t13-,14+,15+,21-/m0/s1
InChIKeyUVMRUUAXXSEKBU-ZLOLFTAESA-N
XLogP4.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-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-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146343880) is 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-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-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-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-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-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([C@@H]4CC[C@]5(C4)CC5(F)F)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is UVMRUUAXXSEKBU-ZLOLFTAESA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-3-17(30)29-10-15(5-4-13(29)2)28-20-18-16(9-25-19(18)26-12-27-20)14-6-7-21(8-14)11-22(21,23)24/h3,9,12-15H,1,4-8,10-11H2,2H3,(H2,25,26,27,28)/t13-,14+,15+,21-/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 415.49 g/mol, XLogP of 4.23, 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-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).