5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one

C22H22F3N5O4 — CID 137051770

IUPAC5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ncccc3NC3CCN(C(=O)C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C22H22F3N5O4/c1-33-13-10-15-17(16(11-13)34-2)20(31)29-19(28-15)18-14(4-3-7-26-18)27-12-5-8-30(9-6-12)21(32)22(23,24)25/h3-4,7,10-12,27H,5-6,8-9H2,1-2H3,(H,28,29,31)
InChIKeyRRAWAUACYGRMOW-UHFFFAOYSA-N
MW477.44 g/mol
LogP2.97
Rot. Bonds5

About 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one

5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one (PubChem CID 137051770) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one
PubChem CID137051770
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ncccc3NC3CCN(C(=O)C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C22H22F3N5O4/c1-33-13-10-15-17(16(11-13)34-2)20(31)29-19(28-15)18-14(4-3-7-26-18)27-12-5-8-30(9-6-12)21(32)22(23,24)25/h3-4,7,10-12,27H,5-6,8-9H2,1-2H3,(H,28,29,31)
InChIKeyRRAWAUACYGRMOW-UHFFFAOYSA-N
XLogP2.97
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one?
The IUPAC name of 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one (CID 137051770) is 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one?
The canonical SMILES for 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3ncccc3NC3CCN(C(=O)C(F)(F)F)CC3)nc2c1.
What is the InChIKey of 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one?
The InChIKey is RRAWAUACYGRMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-33-13-10-15-17(16(11-13)34-2)20(31)29-19(28-15)18-14(4-3-7-26-18)27-12-5-8-30(9-6-12)21(32)22(23,24)25/h3-4,7,10-12,27H,5-6,8-9H2,1-2H3,(H,28,29,31).
What are the key properties of 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one?
5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one has a molecular weight of 477.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-[3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-2-pyridinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137051770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).