2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

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
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnc(OC(F)F)c(C)c4)C3)nc21
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
MW455.47 g/mol
LogP3.56
Rot. Bonds5

About 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359236) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 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 Name2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID167359236
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 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
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnc(OC(F)F)c(C)c4)C3)nc21
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
XLogP3.56
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (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 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnc(OC(F)F)c(C)c4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
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 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 455.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).