1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C31H38N10O2 — CID 155526236

IUPAC1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIInChI=1S/C31H38N10O2/c1-4-27(42)41-12-6-7-23(20-41)43-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-8-10-22(11-9-21)40-15-13-39(5-2)14-16-40/h4,8-11,17-19,23H,1,5-7,12-16,20H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m1/s1
InChIKeyXPQGFWNRDJTDAQ-HSZRJFAPSA-N
MW582.71 g/mol
LogP3.90
Rot. Bonds9

About 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155526236) has the molecular formula C31H38N10O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155526236
Molecular FormulaC31H38N10O2
Molecular Weight582.71 g/mol
Exact Mass582.32
IUPAC Name1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIInChI=1S/C31H38N10O2/c1-4-27(42)41-12-6-7-23(20-41)43-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-8-10-22(11-9-21)40-15-13-39(5-2)14-16-40/h4,8-11,17-19,23H,1,5-7,12-16,20H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m1/s1
InChIKeyXPQGFWNRDJTDAQ-HSZRJFAPSA-N
XLogP3.90
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155526236) is 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XPQGFWNRDJTDAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38N10O2/c1-4-27(42)41-12-6-7-23(20-41)43-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-8-10-22(11-9-21)40-15-13-39(5-2)14-16-40/h4,8-11,17-19,23H,1,5-7,12-16,20H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 582.71 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155526236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).