2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol

C26H31FN4O2 — CID 118610453

IUPAC2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(CNCCO)cc23)CC1
InChIInChI=1S/C26H31FN4O2/c1-33-23-5-3-2-4-20(23)19-8-13-31(14-9-19)24-21-16-18(17-28-12-15-32)6-7-22(21)29-25(30-24)26(27)10-11-26/h2-7,16,19,28,32H,8-15,17H2,1H3
InChIKeyBWVZUQHHTSHHCX-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.06
Rot. Bonds8

About 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol

2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol (PubChem CID 118610453) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol
PubChem CID118610453
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(CNCCO)cc23)CC1
InChIInChI=1S/C26H31FN4O2/c1-33-23-5-3-2-4-20(23)19-8-13-31(14-9-19)24-21-16-18(17-28-12-15-32)6-7-22(21)29-25(30-24)26(27)10-11-26/h2-7,16,19,28,32H,8-15,17H2,1H3
InChIKeyBWVZUQHHTSHHCX-UHFFFAOYSA-N
XLogP4.06
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol (CID 118610453) is 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(CNCCO)cc23)CC1.
What is the InChIKey of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol?
The InChIKey is BWVZUQHHTSHHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-33-23-5-3-2-4-20(23)19-8-13-31(14-9-19)24-21-16-18(17-28-12-15-32)6-7-22(21)29-25(30-24)26(27)10-11-26/h2-7,16,19,28,32H,8-15,17H2,1H3.
What are the key properties of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol?
2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol has a molecular weight of 450.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol is sourced from PubChem (CID 118610453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).