4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

C24H22N6O2S — CID 57405368

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(-c5cscn5)cn4)CCOCC3)cc2)cn1
InChIInChI=1S/C24H22N6O2S/c25-23-27-12-18(13-28-23)16-1-4-19(5-2-16)24(7-9-32-10-8-24)22(31)30-21-6-3-17(11-26-21)20-14-33-15-29-20/h1-6,11-15H,7-10H2,(H2,25,27,28)(H,26,30,31)
InChIKeyZJXXWODFLOJBOZ-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.93
Rot. Bonds5

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 57405368) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
PubChem CID57405368
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(-c5cscn5)cn4)CCOCC3)cc2)cn1
InChIInChI=1S/C24H22N6O2S/c25-23-27-12-18(13-28-23)16-1-4-19(5-2-16)24(7-9-32-10-8-24)22(31)30-21-6-3-17(11-26-21)20-14-33-15-29-20/h1-6,11-15H,7-10H2,(H2,25,27,28)(H,26,30,31)
InChIKeyZJXXWODFLOJBOZ-UHFFFAOYSA-N
XLogP3.93
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (CID 57405368) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(-c5cscn5)cn4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is ZJXXWODFLOJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c25-23-27-12-18(13-28-23)16-1-4-19(5-2-16)24(7-9-32-10-8-24)22(31)30-21-6-3-17(11-26-21)20-14-33-15-29-20/h1-6,11-15H,7-10H2,(H2,25,27,28)(H,26,30,31).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 57405368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).