8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C20H22BFN4O2 — CID 71153052

IUPAC8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2c(F)c(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C20H22BFN4O2/c1-19(2)20(3,4)28-21(27-19)14-9-8-13-16(15(14)22)25-17(26-18(13)23-5)12-7-6-10-24-11-12/h6-11H,1-5H3,(H,23,25,26)
InChIKeyKKXHPSNQBKKDEP-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.17
Rot. Bonds3

About 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 71153052) has the molecular formula C20H22BFN4O2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID71153052
Molecular FormulaC20H22BFN4O2
Molecular Weight380.23 g/mol
Exact Mass380.18
IUPAC Name8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2c(F)c(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C20H22BFN4O2/c1-19(2)20(3,4)28-21(27-19)14-9-8-13-16(15(14)22)25-17(26-18(13)23-5)12-7-6-10-24-11-12/h6-11H,1-5H3,(H,23,25,26)
InChIKeyKKXHPSNQBKKDEP-UHFFFAOYSA-N
XLogP3.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 71153052) is 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is CNc1nc(-c2cccnc2)nc2c(F)c(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is KKXHPSNQBKKDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN4O2/c1-19(2)20(3,4)28-21(27-19)14-9-8-13-16(15(14)22)25-17(26-18(13)23-5)12-7-6-10-24-11-12/h6-11H,1-5H3,(H,23,25,26).
What are the key properties of 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 380.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 71153052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).