2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol

C26H31ClN4O2 — CID 118610402

IUPAC2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1
InChIInChI=1S/C26H31ClN4O2/c1-30(15-16-32)21-10-9-20-23(24(21)27)26(29-25(28-20)18-7-8-18)31-13-11-17(12-14-31)19-5-3-4-6-22(19)33-2/h3-6,9-10,17-18,32H,7-8,11-16H2,1-2H3
InChIKeyKZPWNDTVRVZKTA-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.98
Rot. Bonds7

About 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol

2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (PubChem CID 118610402) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
PubChem CID118610402
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1
InChIInChI=1S/C26H31ClN4O2/c1-30(15-16-32)21-10-9-20-23(24(21)27)26(29-25(28-20)18-7-8-18)31-13-11-17(12-14-31)19-5-3-4-6-22(19)33-2/h3-6,9-10,17-18,32H,7-8,11-16H2,1-2H3
InChIKeyKZPWNDTVRVZKTA-UHFFFAOYSA-N
XLogP4.98
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (CID 118610402) is 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1.
What is the InChIKey of 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The InChIKey is KZPWNDTVRVZKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-30(15-16-32)21-10-9-20-23(24(21)27)26(29-25(28-20)18-7-8-18)31-13-11-17(12-14-31)19-5-3-4-6-22(19)33-2/h3-6,9-10,17-18,32H,7-8,11-16H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol has a molecular weight of 467.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 118610402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).