1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one

C25H25N7O2S — CID 130297193

IUPAC1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C25H25N7O2S/c1-2-22(33)32-15-7-6-8-17(16-32)27-24-26-14-13-20(29-24)30-25-28-19-11-12-21(31-23(19)35-25)34-18-9-4-3-5-10-18/h2-5,9-14,17H,1,6-8,15-16H2,(H2,26,27,28,29,30)
InChIKeyXKDFSKJLUFFEAS-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.00
Rot. Bonds7

About 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one

1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one (PubChem CID 130297193) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one
PubChem CID130297193
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C25H25N7O2S/c1-2-22(33)32-15-7-6-8-17(16-32)27-24-26-14-13-20(29-24)30-25-28-19-11-12-21(31-23(19)35-25)34-18-9-4-3-5-10-18/h2-5,9-14,17H,1,6-8,15-16H2,(H2,26,27,28,29,30)
InChIKeyXKDFSKJLUFFEAS-UHFFFAOYSA-N
XLogP5.00
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one (CID 130297193) is 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1.
What is the InChIKey of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one?
The InChIKey is XKDFSKJLUFFEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-2-22(33)32-15-7-6-8-17(16-32)27-24-26-14-13-20(29-24)30-25-28-19-11-12-21(31-23(19)35-25)34-18-9-4-3-5-10-18/h2-5,9-14,17H,1,6-8,15-16H2,(H2,26,27,28,29,30).
What are the key properties of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one?
1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one has a molecular weight of 487.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130297193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).