2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H17FN6O4S — CID 90199105

IUPAC2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C17H17FN6O4S/c18-10-7-21-16-14(15(19)23-24(16)9-10)17(25)22-12-8-20-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,19,23)(H,22,25)
InChIKeyPOCJYRUUIMSIQG-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.05
Rot. Bonds4

About 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199105) has the molecular formula C17H17FN6O4S and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199105
Molecular FormulaC17H17FN6O4S
Molecular Weight420.43 g/mol
Exact Mass420.10
IUPAC Name2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C17H17FN6O4S/c18-10-7-21-16-14(15(19)23-24(16)9-10)17(25)22-12-8-20-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,19,23)(H,22,25)
InChIKeyPOCJYRUUIMSIQG-UHFFFAOYSA-N
XLogP1.05
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199105) is 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is POCJYRUUIMSIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O4S/c18-10-7-21-16-14(15(19)23-24(16)9-10)17(25)22-12-8-20-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,19,23)(H,22,25).
What are the key properties of 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).