About ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine
ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine (PubChem CID 144986109) has the molecular formula C35H48F3N5O2
and a molecular weight of 627.80 g/mol. Its IUPAC name is ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine.
Molecular Properties
| Compound Name | ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine |
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| PubChem CID | 144986109 |
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| Molecular Formula | C35H48F3N5O2 |
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| Molecular Weight | 627.80 g/mol |
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| Exact Mass | 627.38 |
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| IUPAC Name | ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine |
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| SMILES | CC.COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CCCC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1 |
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| InChI | InChI=1S/C33H42F3N5O2.C2H6/c1-39(17-18-40-19-21-43-22-20-40)25-9-10-28-27(23-25)30(38-31(37-28)32(33(34,35)36)13-5-6-14-32)41-15-11-24(12-16-41)26-7-3-4-8-29(26)42-2;1-2/h3-4,7-10,23-24H,5-6,11-22H2,1-2H3;1-2H3 |
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| InChIKey | PAYMFJCKXYMBII-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 53.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.80 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine?
The IUPAC name of ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine (CID 144986109) is ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine.
What is the SMILES notation for ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine?
The canonical SMILES for ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine is CC.COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CCCC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1.
What is the InChIKey of ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine?
The InChIKey is PAYMFJCKXYMBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O2.C2H6/c1-39(17-18-40-19-21-43-22-20-40)25-9-10-28-27(23-25)30(38-31(37-28)32(33(34,35)36)13-5-6-14-32)41-15-11-24(12-16-41)26-7-3-4-8-29(26)42-2;1-2/h3-4,7-10,23-24H,5-6,11-22H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine?
ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine has a molecular weight of 627.80 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine is sourced from PubChem (CID 144986109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).