About N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine
N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 167426619) has the molecular formula C29H28N10O2S
and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine |
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| PubChem CID | 167426619 |
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| Molecular Formula | C29H28N10O2S |
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| Molecular Weight | 580.68 g/mol |
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| Exact Mass | 580.21 |
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| IUPAC Name | N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine |
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| SMILES | CC(C)n1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2-c2cnn(C3CC3)c2)cn1 |
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| InChI | InChI=1S/C29H28N10O2S/c1-19(2)37-16-20(12-32-37)3-4-21-13-31-28(11-26(21)22-14-33-38(17-22)24-5-6-24)35-27-9-10-30-29(36-27)23-15-34-39(18-23)42(40,41)25-7-8-25/h9-19,24-25H,5-8H2,1-2H3,(H,30,31,35,36) |
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| InChIKey | PCUOOSFQPUEDSH-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 138.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.68 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine (CID 167426619) is N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine is CC(C)n1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2-c2cnn(C3CC3)c2)cn1.
What is the InChIKey of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is PCUOOSFQPUEDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2S/c1-19(2)37-16-20(12-32-37)3-4-21-13-31-28(11-26(21)22-14-33-38(17-22)24-5-6-24)35-27-9-10-30-29(36-27)23-15-34-39(18-23)42(40,41)25-7-8-25/h9-19,24-25H,5-8H2,1-2H3,(H,30,31,35,36).
What are the key properties of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?
N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 580.68 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 167426619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).