US12263171, Example 100

C22H23F2N7O2 — CID 167359236

IUPAC2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCC1=CC(=CN=C1OC(F)F)N2CCC[C@H](C2)C3=NN4C(=N3)C5=C(C(=CC=C5)OC)N=C4N
InChIInChI=1S/C22H23F2N7O2/c1-12-9-14(10-26-20(12)33-21(23)24)30-8-4-5-13(11-30)18-28-19-15-6-3-7-16(32-2)17(15)27-22(25)31(19)29-18/h3,6-7,9-10,13,21H,4-5,8,11H2,1-2H3,(H2,25,27)/t13-/m1/s1
InChIKeySRVZCTYMKCVQRK-CYBMUJFWSA-N
MW455.50 g/mol
LogP4.00
Rot. Bonds5

About US12263171, Example 100

US12263171, Example 100 (PubChem CID 167359236) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameUS12263171, Example 100
PubChem CID167359236
Molecular FormulaC22H23F2N7O2
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCC1=CC(=CN=C1OC(F)F)N2CCC[C@H](C2)C3=NN4C(=N3)C5=C(C(=CC=C5)OC)N=C4N
InChIInChI=1S/C22H23F2N7O2/c1-12-9-14(10-26-20(12)33-21(23)24)30-8-4-5-13(11-30)18-28-19-15-6-3-7-16(32-2)17(15)27-22(25)31(19)29-18/h3,6-7,9-10,13,21H,4-5,8,11H2,1-2H3,(H2,25,27)/t13-/m1/s1
InChIKeySRVZCTYMKCVQRK-CYBMUJFWSA-N
XLogP4.00
TPSA104.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity664

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US12263171, Example 100?
The IUPAC name of US12263171, Example 100 (CID 167359236) is 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for US12263171, Example 100?
The canonical SMILES for US12263171, Example 100 is CC1=CC(=CN=C1OC(F)F)N2CCC[C@H](C2)C3=NN4C(=N3)C5=C(C(=CC=C5)OC)N=C4N.
What is the InChIKey of US12263171, Example 100?
The InChIKey is SRVZCTYMKCVQRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12-9-14(10-26-20(12)33-21(23)24)30-8-4-5-13(11-30)18-28-19-15-6-3-7-16(32-2)17(15)27-22(25)31(19)29-18/h3,6-7,9-10,13,21H,4-5,8,11H2,1-2H3,(H2,25,27)/t13-/m1/s1.
What are the key properties of US12263171, Example 100?
US12263171, Example 100 has a molecular weight of 455.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US12263171, Example 100 is sourced from PubChem (CID 167359236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).