1-[4-[[2-[4-(4-acetylpiperazin-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

C31H36N10O3 — CID 155529935

IUPAC1-[4-[[2-[4-(4-acetylpiperazin-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(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIInChI=1S/C31H36N10O3/c1-4-27(43)41-11-9-23(10-12-41)44-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-5-7-22(8-6-21)40-15-13-39(14-16-40)20(2)42/h4-8,17-19,23H,1,9-16H2,2-3H3,(H,32,36)(H2,34,35,37,38)
InChIKeyCLBOINXYHCGVSR-UHFFFAOYSA-N
MW596.70 g/mol
LogP3.42
Rot. Bonds8

About 1-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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 155529935) has the molecular formula C31H36N10O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 1-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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 CID155529935
Molecular FormulaC31H36N10O3
Molecular Weight596.70 g/mol
Exact Mass596.30
IUPAC Name1-[4-[[2-[4-(4-acetylpiperazin-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(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIInChI=1S/C31H36N10O3/c1-4-27(43)41-11-9-23(10-12-41)44-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-5-7-22(8-6-21)40-15-13-39(14-16-40)20(2)42/h4-8,17-19,23H,1,9-16H2,2-3H3,(H,32,36)(H2,34,35,37,38)
InChIKeyCLBOINXYHCGVSR-UHFFFAOYSA-N
XLogP3.42
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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 155529935) is 1-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1.
What is the InChIKey of 1-[4-[[2-[4-(4-acetylpiperazin-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 CLBOINXYHCGVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O3/c1-4-27(43)41-11-9-23(10-12-41)44-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-5-7-22(8-6-21)40-15-13-39(14-16-40)20(2)42/h4-8,17-19,23H,1,9-16H2,2-3H3,(H,32,36)(H2,34,35,37,38).
What are the key properties of 1-[4-[[2-[4-(4-acetylpiperazin-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-[4-[[2-[4-(4-acetylpiperazin-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 596.70 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(4-acetylpiperazin-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 155529935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).