About 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine (PubChem CID 122573797) has the molecular formula C30H35ClN6O
and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine.
Molecular Properties
| Compound Name | 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine |
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| PubChem CID | 122573797 |
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| Molecular Formula | C30H35ClN6O |
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| Molecular Weight | 531.10 g/mol |
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| Exact Mass | 530.26 |
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| IUPAC Name | 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine |
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| SMILES | Clc1nc(NCCCc2ccccc2)c2ccc(OCC3CCN(CCNc4ccncc4)CC3)cc2n1 |
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| InChI | InChI=1S/C30H35ClN6O/c31-30-35-28-21-26(8-9-27(28)29(36-30)34-14-4-7-23-5-2-1-3-6-23)38-22-24-12-18-37(19-13-24)20-17-33-25-10-15-32-16-11-25/h1-3,5-6,8-11,15-16,21,24H,4,7,12-14,17-20,22H2,(H,32,33)(H,34,35,36) |
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| InChIKey | MSWZDXUFCKIXCI-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 75.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 531.10 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?
The IUPAC name of 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine (CID 122573797) is 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine is Clc1nc(NCCCc2ccccc2)c2ccc(OCC3CCN(CCNc4ccncc4)CC3)cc2n1.
What is the InChIKey of 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?
The InChIKey is MSWZDXUFCKIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O/c31-30-35-28-21-26(8-9-27(28)29(36-30)34-14-4-7-23-5-2-1-3-6-23)38-22-24-12-18-37(19-13-24)20-17-33-25-10-15-32-16-11-25/h1-3,5-6,8-11,15-16,21,24H,4,7,12-14,17-20,22H2,(H,32,33)(H,34,35,36).
What are the key properties of 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?
2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine has a molecular weight of 531.10 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-phenylpropyl)-7-[[1-[2-(pyridin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 122573797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).