1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea

C22H23F3N6O — CID 71237649

IUPAC1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cncnc3c2)CC1
InChIInChI=1S/C22H23F3N6O/c1-14-6-8-31(9-7-14)20-16(3-5-19(30-20)22(23,24)25)12-27-21(32)29-17-4-2-15-11-26-13-28-18(15)10-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H2,27,29,32)
InChIKeyNIFIPCWJINQXSX-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.60
Rot. Bonds4

About 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea (PubChem CID 71237649) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea
PubChem CID71237649
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cncnc3c2)CC1
InChIInChI=1S/C22H23F3N6O/c1-14-6-8-31(9-7-14)20-16(3-5-19(30-20)22(23,24)25)12-27-21(32)29-17-4-2-15-11-26-13-28-18(15)10-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H2,27,29,32)
InChIKeyNIFIPCWJINQXSX-UHFFFAOYSA-N
XLogP4.60
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea (CID 71237649) is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cncnc3c2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea?
The InChIKey is NIFIPCWJINQXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-14-6-8-31(9-7-14)20-16(3-5-19(30-20)22(23,24)25)12-27-21(32)29-17-4-2-15-11-26-13-28-18(15)10-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H2,27,29,32).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea?
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea has a molecular weight of 444.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinazolin-7-ylurea is sourced from PubChem (CID 71237649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).