1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C28H33N9O3 — CID 155560019

IUPAC1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCOCC4)c23)n1
InChIInChI=1S/C28H33N9O3/c1-18(38)36-9-11-37(12-10-36)20-5-3-19(4-6-20)32-28-34-26-25(27(35-28)40-21-7-13-39-14-8-21)22(15-31-26)23-16-30-17-24(29-2)33-23/h3-6,15-17,21H,7-14H2,1-2H3,(H,29,33)(H2,31,32,34,35)
InChIKeyNHACTKLHFBISNC-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 155560019) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID155560019
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCOCC4)c23)n1
InChIInChI=1S/C28H33N9O3/c1-18(38)36-9-11-37(12-10-36)20-5-3-19(4-6-20)32-28-34-26-25(27(35-28)40-21-7-13-39-14-8-21)22(15-31-26)23-16-30-17-24(29-2)33-23/h3-6,15-17,21H,7-14H2,1-2H3,(H,29,33)(H2,31,32,34,35)
InChIKeyNHACTKLHFBISNC-UHFFFAOYSA-N
XLogP3.43
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone 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-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 155560019) is 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCOCC4)c23)n1.
What is the InChIKey of 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NHACTKLHFBISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-18(38)36-9-11-37(12-10-36)20-5-3-19(4-6-20)32-28-34-26-25(27(35-28)40-21-7-13-39-14-8-21)22(15-31-26)23-16-30-17-24(29-2)33-23/h3-6,15-17,21H,7-14H2,1-2H3,(H,29,33)(H2,31,32,34,35).
What are the key properties of 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 543.63 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).