(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

C26H29ClFN7O2 — CID 166538622

IUPAC(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCCOc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)/C=C/CN(C)C)nc23)c(F)c1Cl
InChIInChI=1S/C26H29ClFN7O2/c1-4-37-20-9-7-18(24(28)23(20)27)31-26-25-19(29-15-30-26)8-10-21(32-25)34-13-17-12-16(34)14-35(17)22(36)6-5-11-33(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31)/b6-5+/t16-,17-/m0/s1
InChIKeyOMEQGHFVLADIPD-CSLAMCDYSA-N
MW526.02 g/mol
LogP3.87
Rot. Bonds8

About (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 166538622) has the molecular formula C26H29ClFN7O2 and a molecular weight of 526.02 g/mol. Its IUPAC name is (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID166538622
Molecular FormulaC26H29ClFN7O2
Molecular Weight526.02 g/mol
Exact Mass525.21
IUPAC Name(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCCOc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)/C=C/CN(C)C)nc23)c(F)c1Cl
InChIInChI=1S/C26H29ClFN7O2/c1-4-37-20-9-7-18(24(28)23(20)27)31-26-25-19(29-15-30-26)8-10-21(32-25)34-13-17-12-16(34)14-35(17)22(36)6-5-11-33(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31)/b6-5+/t16-,17-/m0/s1
InChIKeyOMEQGHFVLADIPD-CSLAMCDYSA-N
XLogP3.87
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (CID 166538622) is (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is CCOc1ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)/C=C/CN(C)C)nc23)c(F)c1Cl.
What is the InChIKey of (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is OMEQGHFVLADIPD-CSLAMCDYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-4-37-20-9-7-18(24(28)23(20)27)31-26-25-19(29-15-30-26)8-10-21(32-25)34-13-17-12-16(34)14-35(17)22(36)6-5-11-33(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31)/b6-5+/t16-,17-/m0/s1.
What are the key properties of (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 526.02 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 166538622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).