About [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
[1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139434353) has the molecular formula C23H20ClN7O4
and a molecular weight of 493.91 g/mol. Its IUPAC name is [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid |
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| PubChem CID | 139434353 |
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| Molecular Formula | C23H20ClN7O4 |
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| Molecular Weight | 493.91 g/mol |
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| Exact Mass | 493.13 |
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| IUPAC Name | [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid |
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| SMILES | N#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(Cl)n2)c(N2CC(NC(=O)O)CC2CO)c1 |
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| InChI | InChI=1S/C23H20ClN7O4/c24-22-27-6-4-19(30-22)21(33)29-18-2-1-13(17-10-26-5-3-14(17)9-25)7-20(18)31-11-15(28-23(34)35)8-16(31)12-32/h1-7,10,15-16,28,32H,8,11-12H2,(H,29,33)(H,34,35) |
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| InChIKey | ZROQJWHWNWNUJR-UHFFFAOYSA-N |
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| XLogP | 2.52 |
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| TPSA | 164.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.91 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 139434353) is [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is N#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(Cl)n2)c(N2CC(NC(=O)O)CC2CO)c1.
What is the InChIKey of [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZROQJWHWNWNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O4/c24-22-27-6-4-19(30-22)21(33)29-18-2-1-13(17-10-26-5-3-14(17)9-25)7-20(18)31-11-15(28-23(34)35)8-16(31)12-32/h1-7,10,15-16,28,32H,8,11-12H2,(H,29,33)(H,34,35).
What are the key properties of [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
[1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 493.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).