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

C22H31FN6O — CID 157248315

IUPAC(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
SMILESC[C@H]1CC[C@@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C22H31FN6O/c1-14-7-8-15(12-29(14)18(30)6-5-9-28(3)4)27-21-19-16(17-10-22(17,2)23)11-24-20(19)25-13-26-21/h5-6,11,13-15,17H,7-10,12H2,1-4H3,(H2,24,25,26,27)/b6-5+/t14-,15+,17+,22?/m0/s1
InChIKeyHTSFHWNPTTWDBC-DBWYOJRESA-N
MW414.53 g/mol
LogP3.08
Rot. Bonds6

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

(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one (PubChem CID 157248315) has the molecular formula C22H31FN6O and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
PubChem CID157248315
Molecular FormulaC22H31FN6O
Molecular Weight414.53 g/mol
Exact Mass414.25
IUPAC Name(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
SMILESC[C@H]1CC[C@@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C22H31FN6O/c1-14-7-8-15(12-29(14)18(30)6-5-9-28(3)4)27-21-19-16(17-10-22(17,2)23)11-24-20(19)25-13-26-21/h5-6,11,13-15,17H,7-10,12H2,1-4H3,(H2,24,25,26,27)/b6-5+/t14-,15+,17+,22?/m0/s1
InChIKeyHTSFHWNPTTWDBC-DBWYOJRESA-N
XLogP3.08
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one (CID 157248315) is (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one is C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one?
The InChIKey is HTSFHWNPTTWDBC-DBWYOJRESA-N. The full InChI is InChI=1S/C22H31FN6O/c1-14-7-8-15(12-29(14)18(30)6-5-9-28(3)4)27-21-19-16(17-10-22(17,2)23)11-24-20(19)25-13-26-21/h5-6,11,13-15,17H,7-10,12H2,1-4H3,(H2,24,25,26,27)/b6-5+/t14-,15+,17+,22?/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one has a molecular weight of 414.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 157248315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).