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

C21H21FN8O2S — CID 20729800

IUPAC5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21FN8O2S/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)29-8-10-33(31,32)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyAPMIWFXFNBLNFB-UHFFFAOYSA-N
MW468.52 g/mol
LogP1.47
Rot. Bonds4

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

5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine (PubChem CID 20729800) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine
PubChem CID20729800
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21FN8O2S/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)29-8-10-33(31,32)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyAPMIWFXFNBLNFB-UHFFFAOYSA-N
XLogP1.47
TPSA145.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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1-Phenyl-4-[4-[phenyl(2-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
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N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308639
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
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1-[(2-Fluorophenyl)methyl]-4-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 9858247
2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 10064603

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine (CID 20729800) is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine?
The InChIKey is APMIWFXFNBLNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/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)29-8-10-33(31,32)11-9-29/h1-7H,8-12H2,(H4,23,24,26,27).
What are the key properties of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine?
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine has a molecular weight of 468.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 20729800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).