About (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one
(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one (PubChem CID 121361011) has the molecular formula C29H32FN9O
and a molecular weight of 541.64 g/mol. Its IUPAC name is (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one.
Molecular Properties
| Compound Name | (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one |
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| PubChem CID | 121361011 |
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| Molecular Formula | C29H32FN9O |
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| Molecular Weight | 541.64 g/mol |
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| Exact Mass | 541.27 |
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| IUPAC Name | (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one |
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| SMILES | C[C@@H]1C(=O)N(c2ccc(N3CCCC3)nc2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCCCC1 |
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| InChI | InChI=1S/C29H32FN9O/c1-18-28(40)39(22-9-10-25(31-16-22)37-11-5-6-12-37)24-17-32-29(35-27(24)38(18)21-7-3-2-4-8-21)34-20-13-19-15-33-36-26(19)23(30)14-20/h9-10,13-18,21H,2-8,11-12H2,1H3,(H,33,36)(H,32,34,35)/t18-/m1/s1 |
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| InChIKey | WTVRBPYZMYABPH-GOSISDBHSA-N |
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| XLogP | 5.44 |
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| TPSA | 106.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.64 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one (CID 121361011) is (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one is C[C@@H]1C(=O)N(c2ccc(N3CCCC3)nc2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCCCC1.
What is the InChIKey of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one?
The InChIKey is WTVRBPYZMYABPH-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32FN9O/c1-18-28(40)39(22-9-10-25(31-16-22)37-11-5-6-12-37)24-17-32-29(35-27(24)38(18)21-7-3-2-4-8-21)34-20-13-19-15-33-36-26(19)23(30)14-20/h9-10,13-18,21H,2-8,11-12H2,1H3,(H,33,36)(H,32,34,35)/t18-/m1/s1.
What are the key properties of (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one?
(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one has a molecular weight of 541.64 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-pteridin-6-one is sourced from PubChem (CID 121361011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).