ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide

C29H34N6O2 — CID 165406221

IUPACethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide
SMILESCC.CC(C)c1ccccc1-c1ncc(NC(=O)C2COC2)c(NCc2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C27H28N6O2.C2H6/c1-18(2)22-6-3-4-7-23(22)25-29-15-24(31-27(34)20-16-35-17-20)26(32-25)28-14-19-8-10-21(11-9-19)33-13-5-12-30-33;1-2/h3-13,15,18,20H,14,16-17H2,1-2H3,(H,31,34)(H,28,29,32);1-2H3
InChIKeyZXUWCFJIHSQKAR-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.68
Rot. Bonds8

About ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide

ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide (PubChem CID 165406221) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide
PubChem CID165406221
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Nameethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide
SMILESCC.CC(C)c1ccccc1-c1ncc(NC(=O)C2COC2)c(NCc2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C27H28N6O2.C2H6/c1-18(2)22-6-3-4-7-23(22)25-29-15-24(31-27(34)20-16-35-17-20)26(32-25)28-14-19-8-10-21(11-9-19)33-13-5-12-30-33;1-2/h3-13,15,18,20H,14,16-17H2,1-2H3,(H,31,34)(H,28,29,32);1-2H3
InChIKeyZXUWCFJIHSQKAR-UHFFFAOYSA-N
XLogP5.68
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide?
The IUPAC name of ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide (CID 165406221) is ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide.
What is the SMILES notation for ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide?
The canonical SMILES for ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide is CC.CC(C)c1ccccc1-c1ncc(NC(=O)C2COC2)c(NCc2ccc(-n3cccn3)cc2)n1.
What is the InChIKey of ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide?
The InChIKey is ZXUWCFJIHSQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2.C2H6/c1-18(2)22-6-3-4-7-23(22)25-29-15-24(31-27(34)20-16-35-17-20)26(32-25)28-14-19-8-10-21(11-9-19)33-13-5-12-30-33;1-2/h3-13,15,18,20H,14,16-17H2,1-2H3,(H,31,34)(H,28,29,32);1-2H3.
What are the key properties of ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide?
ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(2-propan-2-ylphenyl)-4-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-5-yl]oxetane-3-carboxamide is sourced from PubChem (CID 165406221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).