About 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 59496616) has the molecular formula C32H35N9O3
and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide |
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| PubChem CID | 59496616 |
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| Molecular Formula | C32H35N9O3 |
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| Molecular Weight | 593.69 g/mol |
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| Exact Mass | 593.29 |
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| IUPAC Name | 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide |
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| SMILES | Cc1ccc(C#N)c(Oc2cccc(CC(NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)C(=O)N(C)C)c2)n1 |
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| InChI | InChI=1S/C32H35N9O3/c1-20-8-9-23(19-33)30(35-20)44-24-7-5-6-21(16-24)17-27(31(43)39(2)3)36-29(42)22-10-11-25-26(18-22)37-32(34)38-28(25)41-14-12-40(4)13-15-41/h5-11,16,18,27H,12-15,17H2,1-4H3,(H,36,42)(H2,34,37,38) |
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| InChIKey | JIOKYHWYZFXOJT-UHFFFAOYSA-N |
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| XLogP | 2.76 |
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| TPSA | 153.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.69 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 59496616) is 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is Cc1ccc(C#N)c(Oc2cccc(CC(NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)C(=O)N(C)C)c2)n1.
What is the InChIKey of 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is JIOKYHWYZFXOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O3/c1-20-8-9-23(19-33)30(35-20)44-24-7-5-6-21(16-24)17-27(31(43)39(2)3)36-29(42)22-10-11-25-26(18-22)37-32(34)38-28(25)41-14-12-40(4)13-15-41/h5-11,16,18,27H,12-15,17H2,1-4H3,(H,36,42)(H2,34,37,38).
What are the key properties of 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 59496616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).