2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine

C21H21FN8OS — CID 20729777

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)CC1
InChIInChI=1S/C21H21FN8OS/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-32(31)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyDJKSBLMOLAZAJV-UHFFFAOYSA-N
MW452.52 g/mol
LogP1.81
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine (PubChem CID 20729777) has the molecular formula C21H21FN8OS and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine
PubChem CID20729777
Molecular FormulaC21H21FN8OS
Molecular Weight452.52 g/mol
Exact Mass452.15
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)CC1
InChIInChI=1S/C21H21FN8OS/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-32(31)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyDJKSBLMOLAZAJV-UHFFFAOYSA-N
XLogP1.81
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine (CID 20729777) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)CC1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine?
The InChIKey is DJKSBLMOLAZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8OS/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-32(31)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine has a molecular weight of 452.52 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-oxo-1,4-thiazinan-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 20729777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).