1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C31H33N9O4 — CID 132204343

IUPAC1-[4-[4-amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)CC(=O)N6CCOCC6)N
InChIInChI=1S/C31H33N9O4/c1-31(2,3)23-17-24(38-44-23)36-30(42)35-21-8-10-22(11-9-21)40-29-26(28(32)33-18-34-29)27(37-40)20-6-4-19(5-7-20)16-25(41)39-12-14-43-15-13-39/h4-11,17-18H,12-16H2,1-3H3,(H2,32,33,34)(H2,35,36,38,42)
InChIKeyKHKVXKWLWJXAMY-UHFFFAOYSA-N
MW595.70 g/mol
LogP3.20
Rot. Bonds7

About 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 132204343) has the molecular formula C31H33N9O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID132204343
Molecular FormulaC31H33N9O4
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Name1-[4-[4-amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)CC(=O)N6CCOCC6)N
InChIInChI=1S/C31H33N9O4/c1-31(2,3)23-17-24(38-44-23)36-30(42)35-21-8-10-22(11-9-21)40-29-26(28(32)33-18-34-29)27(37-40)20-6-4-19(5-7-20)16-25(41)39-12-14-43-15-13-39/h4-11,17-18H,12-16H2,1-3H3,(H2,32,33,34)(H2,35,36,38,42)
InChIKeyKHKVXKWLWJXAMY-UHFFFAOYSA-N
XLogP3.20
TPSA166.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity976

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

CID 132204239
CID 132204239
CID 132204240
CID 132204240
CID 132204257
CID 132204257
CID 132204259
CID 132204259
CID 132204268
CID 132204268
CID 132204288
CID 132204288
CID 132204337
CID 132204337
CID 132204386
CID 132204386
CID 132204389
CID 132204389
CID 132204394
CID 132204394
CID 132204420
CID 132204420
CID 132204459
CID 132204459

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 132204343) is 1-[4-[4-amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)CC(=O)N6CCOCC6)N.
What is the InChIKey of 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is KHKVXKWLWJXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O4/c1-31(2,3)23-17-24(38-44-23)36-30(42)35-21-8-10-22(11-9-21)40-29-26(28(32)33-18-34-29)27(37-40)20-6-4-19(5-7-20)16-25(41)39-12-14-43-15-13-39/h4-11,17-18H,12-16H2,1-3H3,(H2,32,33,34)(H2,35,36,38,42).
What are the key properties of 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 595.70 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 132204343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).