(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-morpholin-4-ylbut-2-en-1-one

C35H39N9O3 — CID 155310737

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-morpholin-4-ylbut-2-en-1-one
SMILESCc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN6CCOCC6)CC5)c4)n(C)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C35H39N9O3/c1-24-5-3-6-29(40-24)47-28-10-8-25(9-11-28)31-32-34(36)37-23-38-35(32)41(2)33(31)26-21-39-44(22-26)27-12-15-43(16-13-27)30(45)7-4-14-42-17-19-46-20-18-42/h3-11,21-23,27H,12-20H2,1-2H3,(H2,36,37,38)/b7-4+
InChIKeyLGWWFMVZNDEKLL-QPJJXVBHSA-N
MW633.76 g/mol
LogP4.63
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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one (PubChem CID 155310737) has the molecular formula C35H39N9O3 and a molecular weight of 633.76 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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one
PubChem CID155310737
Molecular FormulaC35H39N9O3
Molecular Weight633.76 g/mol
Exact Mass633.32
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-morpholin-4-ylbut-2-en-1-one
SMILESCc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN6CCOCC6)CC5)c4)n(C)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C35H39N9O3/c1-24-5-3-6-29(40-24)47-28-10-8-25(9-11-28)31-32-34(36)37-23-38-35(32)41(2)33(31)26-21-39-44(22-26)27-12-15-43(16-13-27)30(45)7-4-14-42-17-19-46-20-18-42/h3-11,21-23,27H,12-20H2,1-2H3,(H2,36,37,38)/b7-4+
InChIKeyLGWWFMVZNDEKLL-QPJJXVBHSA-N
XLogP4.63
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-morpholin-4-ylbut-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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one (CID 155310737) 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-morpholin-4-ylbut-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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one is Cc1cccc(Oc2ccc(-c3c(-c4cnn(C5CCN(C(=O)/C=C/CN6CCOCC6)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-morpholin-4-ylbut-2-en-1-one?
The InChIKey is LGWWFMVZNDEKLL-QPJJXVBHSA-N. The full InChI is InChI=1S/C35H39N9O3/c1-24-5-3-6-29(40-24)47-28-10-8-25(9-11-28)31-32-34(36)37-23-38-35(32)41(2)33(31)26-21-39-44(22-26)27-12-15-43(16-13-27)30(45)7-4-14-42-17-19-46-20-18-42/h3-11,21-23,27H,12-20H2,1-2H3,(H2,36,37,38)/b7-4+.
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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one has a molecular weight of 633.76 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 155310737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).