About N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine
N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine (PubChem CID 22260190) has the molecular formula C30H41ClN6O
and a molecular weight of 537.15 g/mol. Its IUPAC name is N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine.
Molecular Properties
| Compound Name | N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine |
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| PubChem CID | 22260190 |
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| Molecular Formula | C30H41ClN6O |
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| Molecular Weight | 537.15 g/mol |
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| Exact Mass | 536.30 |
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| IUPAC Name | N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine |
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| SMILES | COc1ccc2cnc(Nc3ccc(N4CCC(CCCN5CCC(N)C5)CC4)c(Cl)c3)nc2c1C(C)C |
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| InChI | InChI=1S/C30H41ClN6O/c1-20(2)28-27(38-3)9-6-22-18-33-30(35-29(22)28)34-24-7-8-26(25(31)17-24)37-15-10-21(11-16-37)5-4-13-36-14-12-23(32)19-36/h6-9,17-18,20-21,23H,4-5,10-16,19,32H2,1-3H3,(H,33,34,35) |
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| InChIKey | GYMCYCQUUDAXNB-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 79.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.15 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The IUPAC name of N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine (CID 22260190) is N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine.
What is the SMILES notation for N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The canonical SMILES for N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine is COc1ccc2cnc(Nc3ccc(N4CCC(CCCN5CCC(N)C5)CC4)c(Cl)c3)nc2c1C(C)C.
What is the InChIKey of N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine?
The InChIKey is GYMCYCQUUDAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O/c1-20(2)28-27(38-3)9-6-22-18-33-30(35-29(22)28)34-24-7-8-26(25(31)17-24)37-15-10-21(11-16-37)5-4-13-36-14-12-23(32)19-36/h6-9,17-18,20-21,23H,4-5,10-16,19,32H2,1-3H3,(H,33,34,35).
What are the key properties of N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine?
N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine has a molecular weight of 537.15 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine is sourced from PubChem (CID 22260190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).