(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide

C29H47F2N9O2 — CID 156543948

IUPAC(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide
SMILESCNC(=C\C=C(\NCCNC(C)(C)C)C(C)C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1)/C(N)=N/OCC(F)F
InChIInChI=1S/C29H47F2N9O2/c1-18(19-10-14-40(15-11-19)26-23-25(35-17-36-26)38-27(41)29(23,5)6)20(34-12-13-37-28(2,3)4)8-9-21(33-7)24(32)39-42-16-22(30)31/h8-9,17-19,22,33-34,37H,10-16H2,1-7H3,(H2,32,39)(H,35,36,38,41)/b20-8+,21-9-
InChIKeyWZRLNSIHORILAB-RQWHRRLZSA-N
MW591.75 g/mol
LogP3.08
Rot. Bonds13

About (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide

(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide (PubChem CID 156543948) has the molecular formula C29H47F2N9O2 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide
PubChem CID156543948
Molecular FormulaC29H47F2N9O2
Molecular Weight591.75 g/mol
Exact Mass591.38
IUPAC Name(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide
SMILESCNC(=C\C=C(\NCCNC(C)(C)C)C(C)C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1)/C(N)=N/OCC(F)F
InChIInChI=1S/C29H47F2N9O2/c1-18(19-10-14-40(15-11-19)26-23-25(35-17-36-26)38-27(41)29(23,5)6)20(34-12-13-37-28(2,3)4)8-9-21(33-7)24(32)39-42-16-22(30)31/h8-9,17-19,22,33-34,37H,10-16H2,1-7H3,(H2,32,39)(H,35,36,38,41)/b20-8+,21-9-
InChIKeyWZRLNSIHORILAB-RQWHRRLZSA-N
XLogP3.08
TPSA141.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide?
The IUPAC name of (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide (CID 156543948) is (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide.
What is the SMILES notation for (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide?
The canonical SMILES for (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide is CNC(=C\C=C(\NCCNC(C)(C)C)C(C)C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1)/C(N)=N/OCC(F)F.
What is the InChIKey of (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide?
The InChIKey is WZRLNSIHORILAB-RQWHRRLZSA-N. The full InChI is InChI=1S/C29H47F2N9O2/c1-18(19-10-14-40(15-11-19)26-23-25(35-17-36-26)38-27(41)29(23,5)6)20(34-12-13-37-28(2,3)4)8-9-21(33-7)24(32)39-42-16-22(30)31/h8-9,17-19,22,33-34,37H,10-16H2,1-7H3,(H2,32,39)(H,35,36,38,41)/b20-8+,21-9-.
What are the key properties of (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide?
(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide has a molecular weight of 591.75 g/mol, XLogP of 3.08, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide is sourced from PubChem (CID 156543948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).