1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C40H37N13O3 — CID 91534546

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Nc2cc(C3CC3)nn2C(C)(C)C)c2cccc(C#Cc3cnc(N)nc3)c2)no1
InChIInChI=1S/C40H37N13O3/c1-25-17-34(50-56-25)47-38(54)51(31-9-5-7-26(18-31)11-13-28-21-43-36(41)44-22-28)52(32-10-6-8-27(19-32)12-14-29-23-45-37(42)46-24-29)39(55)48-35-20-33(30-15-16-30)49-53(35)40(2,3)4/h5-10,17-24,30H,15-16H2,1-4H3,(H,48,55)(H2,41,43,44)(H2,42,45,46)(H,47,50,54)
InChIKeySLEQVFOPQRBYFB-UHFFFAOYSA-N
MW747.82 g/mol
LogP6.05
Rot. Bonds5

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 91534546) has the molecular formula C40H37N13O3 and a molecular weight of 747.82 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID91534546
Molecular FormulaC40H37N13O3
Molecular Weight747.82 g/mol
Exact Mass747.31
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Nc2cc(C3CC3)nn2C(C)(C)C)c2cccc(C#Cc3cnc(N)nc3)c2)no1
InChIInChI=1S/C40H37N13O3/c1-25-17-34(50-56-25)47-38(54)51(31-9-5-7-26(18-31)11-13-28-21-43-36(41)44-22-28)52(32-10-6-8-27(19-32)12-14-29-23-45-37(42)46-24-29)39(55)48-35-20-33(30-15-16-30)49-53(35)40(2,3)4/h5-10,17-24,30H,15-16H2,1-4H3,(H,48,55)(H2,41,43,44)(H2,42,45,46)(H,47,50,54)
InChIKeySLEQVFOPQRBYFB-UHFFFAOYSA-N
XLogP6.05
TPSA212.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 91534546) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Nc2cc(C3CC3)nn2C(C)(C)C)c2cccc(C#Cc3cnc(N)nc3)c2)no1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is SLEQVFOPQRBYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N13O3/c1-25-17-34(50-56-25)47-38(54)51(31-9-5-7-26(18-31)11-13-28-21-43-36(41)44-22-28)52(32-10-6-8-27(19-32)12-14-29-23-45-37(42)46-24-29)39(55)48-35-20-33(30-15-16-30)49-53(35)40(2,3)4/h5-10,17-24,30H,15-16H2,1-4H3,(H,48,55)(H2,41,43,44)(H2,42,45,46)(H,47,50,54).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 747.82 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 91534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).