About 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 71233867) has the molecular formula C29H30ClN7O3
and a molecular weight of 560.06 g/mol. Its IUPAC name is 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one |
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| PubChem CID | 71233867 |
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| Molecular Formula | C29H30ClN7O3 |
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| Molecular Weight | 560.06 g/mol |
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| Exact Mass | 559.21 |
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| IUPAC Name | 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one |
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| SMILES | COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1 |
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| InChI | InChI=1S/C29H30ClN7O3/c1-40-17-18-4-8-31-24(13-18)23-5-9-32-29(35-23)33-20-14-19-15-25(34-27(19)22(30)16-20)28(39)36-11-6-21(7-12-36)37-10-2-3-26(37)38/h4-5,8-9,13-16,21,34H,2-3,6-7,10-12,17H2,1H3,(H,32,33,35) |
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| InChIKey | ZBJFAVSDFWQPKA-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 116.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.06 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one (CID 71233867) is 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one is COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1.
What is the InChIKey of 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is ZBJFAVSDFWQPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-40-17-18-4-8-31-24(13-18)23-5-9-32-29(35-23)33-20-14-19-15-25(34-27(19)22(30)16-20)28(39)36-11-6-21(7-12-36)37-10-2-3-26(37)38/h4-5,8-9,13-16,21,34H,2-3,6-7,10-12,17H2,1H3,(H,32,33,35).
What are the key properties of 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 560.06 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 71233867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).