8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide

C20H18FN7OS — CID 137415386

IUPAC8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(=O)Nc2nc3ccc(F)cc3s2)c2c1-c1nc(N)ncc1CC2(C)C
InChIInChI=1S/C20H18FN7OS/c1-20(2)7-9-8-23-18(22)25-14(9)16-13(20)15(27-28(16)3)17(29)26-19-24-11-5-4-10(21)6-12(11)30-19/h4-6,8H,7H2,1-3H3,(H2,22,23,25)(H,24,26,29)
InChIKeyQTJKYQAEOMPBPK-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.29
Rot. Bonds2

About 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide

8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 137415386) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID137415386
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(=O)Nc2nc3ccc(F)cc3s2)c2c1-c1nc(N)ncc1CC2(C)C
InChIInChI=1S/C20H18FN7OS/c1-20(2)7-9-8-23-18(22)25-14(9)16-13(20)15(27-28(16)3)17(29)26-19-24-11-5-4-10(21)6-12(11)30-19/h4-6,8H,7H2,1-3H3,(H2,22,23,25)(H,24,26,29)
InChIKeyQTJKYQAEOMPBPK-UHFFFAOYSA-N
XLogP3.29
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide (CID 137415386) is 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(=O)Nc2nc3ccc(F)cc3s2)c2c1-c1nc(N)ncc1CC2(C)C.
What is the InChIKey of 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is QTJKYQAEOMPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-20(2)7-9-8-23-18(22)25-14(9)16-13(20)15(27-28(16)3)17(29)26-19-24-11-5-4-10(21)6-12(11)30-19/h4-6,8H,7H2,1-3H3,(H2,22,23,25)(H,24,26,29).
What are the key properties of 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?
8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 137415386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).