1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C21H18F3N9O2 — CID 162386271

IUPAC1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)nc1)nn2C1CC1
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)20(5-6-20)12-7-14(32-35-12)30-19(34)29-13-4-1-10(8-26-13)16-15-17(25)27-9-28-18(15)33(31-16)11-2-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,25,27,28)(H2,26,29,30,32,34)
InChIKeyVEKIOQKMQUUVEQ-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.03
Rot. Bonds5

About 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 162386271) has the molecular formula C21H18F3N9O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
PubChem CID162386271
Molecular FormulaC21H18F3N9O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)nc1)nn2C1CC1
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)20(5-6-20)12-7-14(32-35-12)30-19(34)29-13-4-1-10(8-26-13)16-15-17(25)27-9-28-18(15)33(31-16)11-2-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,25,27,28)(H2,26,29,30,32,34)
InChIKeyVEKIOQKMQUUVEQ-UHFFFAOYSA-N
XLogP4.03
TPSA149.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 162386271) is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)nc1)nn2C1CC1.
What is the InChIKey of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The InChIKey is VEKIOQKMQUUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N9O2/c22-21(23,24)20(5-6-20)12-7-14(32-35-12)30-19(34)29-13-4-1-10(8-26-13)16-15-17(25)27-9-28-18(15)33(31-16)11-2-3-11/h1,4,7-9,11H,2-3,5-6H2,(H2,25,27,28)(H2,26,29,30,32,34).
What are the key properties of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 485.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-pyridinyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 162386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).