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

C33H27F3N8O2 — CID 118596699

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cnn5ccc(N(C)C)nc45)cc3)nc2)c1
InChIInChI=1S/C33H27F3N8O2/c1-20-5-4-6-22(15-20)26-12-9-23(33(34,35)36)16-28(26)41-31(45)40-24-17-37-32(38-18-24)46-25-10-7-21(8-11-25)27-19-39-44-14-13-29(43(2)3)42-30(27)44/h4-19H,1-3H3,(H2,40,41,45)
InChIKeyDCKIQNJDPQBOTQ-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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596699) 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-(3-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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118596699
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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cnn5ccc(N(C)C)nc45)cc3)nc2)c1
InChIInChI=1S/C33H27F3N8O2/c1-20-5-4-6-22(15-20)26-12-9-23(33(34,35)36)16-28(26)41-31(45)40-24-17-37-32(38-18-24)46-25-10-7-21(8-11-25)27-19-39-44-14-13-29(43(2)3)42-30(27)44/h4-19H,1-3H3,(H2,40,41,45)
InChIKeyDCKIQNJDPQBOTQ-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

(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
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
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556093
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
1-[2-[4-(2-Amino-5-fluoro-3-pyridyl)phenoxy]pyrimidine-5-yl]-3-[2-(3-pyridyl)-5-(trifluoromethyl)phenyl]urea
CID 78321939
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea
CID 78321940
1-[2-[4-[2-Amino-5-(trifluoromethyl)pyridin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 78322570

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-(3-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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea (CID 118596699) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-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-(3-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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea is Cc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cnn5ccc(N(C)C)nc45)cc3)nc2)c1.
What is the InChIKey of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DCKIQNJDPQBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O2/c1-20-5-4-6-22(15-20)26-12-9-23(33(34,35)36)16-28(26)41-31(45)40-24-17-37-32(38-18-24)46-25-10-7-21(8-11-25)27-19-39-44-14-13-29(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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-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-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).