1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H29F3N8O2 — CID 10209569

IUPAC1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N8O2/c1-17-14-18(6-7-22(17)34-26(39)33-20-5-3-4-19(15-20)27(28,29)30)23-21-16-32-25(35-24(21)37(2)36-23)31-8-9-38-10-12-40-13-11-38/h3-7,14-16H,8-13H2,1-2H3,(H,31,32,35)(H2,33,34,39)
InChIKeyGEIMQPHAIQVICU-UHFFFAOYSA-N
MW554.58 g/mol
LogP4.75
Rot. Bonds7

About 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10209569) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10209569
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N8O2/c1-17-14-18(6-7-22(17)34-26(39)33-20-5-3-4-19(15-20)27(28,29)30)23-21-16-32-25(35-24(21)37(2)36-23)31-8-9-38-10-12-40-13-11-38/h3-7,14-16H,8-13H2,1-2H3,(H,31,32,35)(H2,33,34,39)
InChIKeyGEIMQPHAIQVICU-UHFFFAOYSA-N
XLogP4.75
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Bms-599626
CID 10437018
Apy0201
CID 56927660
Bay-41-8543
CID 9953906
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10209569) is 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GEIMQPHAIQVICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17-14-18(6-7-22(17)34-26(39)33-20-5-3-4-19(15-20)27(28,29)30)23-21-16-32-25(35-24(21)37(2)36-23)31-8-9-38-10-12-40-13-11-38/h3-7,14-16H,8-13H2,1-2H3,(H,31,32,35)(H2,33,34,39).
What are the key properties of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 554.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10209569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).