(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C33H37N9O2 — CID 155309249

IUPAC(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN(C)C)CC5)c4)n(C)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C33H37N9O2/c1-22-7-5-8-27(38-22)44-26-12-10-23(11-13-26)29-30-32(34)35-21-36-33(30)40(4)31(29)24-19-37-42(20-24)25-14-17-41(18-15-25)28(43)9-6-16-39(2)3/h5-13,19-21,25H,14-18H2,1-4H3,(H2,34,35,36)/b9-6+
InChIKeyNUPOXIUXGYKSGN-RMKNXTFCSA-N
MW591.72 g/mol
LogP4.86
Rot. Bonds8

About (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 155309249) has the molecular formula C33H37N9O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID155309249
Molecular FormulaC33H37N9O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN(C)C)CC5)c4)n(C)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C33H37N9O2/c1-22-7-5-8-27(38-22)44-26-12-10-23(11-13-26)29-30-32(34)35-21-36-33(30)40(4)31(29)24-19-37-42(20-24)25-14-17-41(18-15-25)28(43)9-6-16-39(2)3/h5-13,19-21,25H,14-18H2,1-4H3,(H2,34,35,36)/b9-6+
InChIKeyNUPOXIUXGYKSGN-RMKNXTFCSA-N
XLogP4.86
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-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-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 155309249) is (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is Cc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN(C)C)CC5)c4)n(C)c4ncnc(N)c34)cc2)n1.
What is the InChIKey of (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is NUPOXIUXGYKSGN-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H37N9O2/c1-22-7-5-8-27(38-22)44-26-12-10-23(11-13-26)29-30-32(34)35-21-36-33(30)40(4)31(29)24-19-37-42(20-24)25-14-17-41(18-15-25)28(43)9-6-16-39(2)3/h5-13,19-21,25H,14-18H2,1-4H3,(H2,34,35,36)/b9-6+.
What are the key properties of (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 591.72 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 155309249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).