1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea

C33H27F3N8O2 — CID 90371701

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N(C)C)nc34)cc2)nc1
InChIInChI=1S/C33H27F3N8O2/c1-20-6-4-5-7-25(20)26-13-10-22(33(34,35)36)16-28(26)41-31(45)40-23-17-37-32(38-18-23)46-24-11-8-21(9-12-24)27-19-39-44-15-14-29(43(2)3)42-30(27)44/h4-19H,1-3H3,(H2,40,41,45)
InChIKeyUYWQHKWNLPQAMN-UHFFFAOYSA-N
MW624.63 g/mol
LogP7.68
Rot. Bonds7

About 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 90371701) has the molecular formula C33H27F3N8O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID90371701
Molecular FormulaC33H27F3N8O2
Molecular Weight624.63 g/mol
Exact Mass624.22
IUPAC Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N(C)C)nc34)cc2)nc1
InChIInChI=1S/C33H27F3N8O2/c1-20-6-4-5-7-25(20)26-13-10-22(33(34,35)36)16-28(26)41-31(45)40-23-17-37-32(38-18-23)46-24-11-8-21(9-12-24)27-19-39-44-15-14-29(43(2)3)42-30(27)44/h4-19H,1-3H3,(H2,40,41,45)
InChIKeyUYWQHKWNLPQAMN-UHFFFAOYSA-N
XLogP7.68
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ML347
CID 44577753
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
5-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
CID 57339378
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
Ucb-9608, >98% (hplc)
CID 76282315
1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 132204462
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556264
N-[2-methyl-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556592
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 78321319
1-[2-[4-(2-Amino-5-fluoropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 78321644

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea (CID 90371701) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea is Cc1ccccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N(C)C)nc34)cc2)nc1.
What is the InChIKey of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is UYWQHKWNLPQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O2/c1-20-6-4-5-7-25(20)26-13-10-22(33(34,35)36)16-28(26)41-31(45)40-23-17-37-32(38-18-23)46-24-11-8-21(9-12-24)27-19-39-44-15-14-29(43(2)3)42-30(27)44/h4-19H,1-3H3,(H2,40,41,45).
What are the key properties of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 624.63 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90371701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).