ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

C27H30FN7O2 — CID 91338875

IUPACethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2cc(N(C)C)n3ncc(-c4ccc(-c5ncccn5)nc4)c3n2)CC1
InChIInChI=1S/C27H30FN7O2/c1-4-37-27(36)24(28)18-8-6-17(7-9-18)22-14-23(34(2)3)35-26(33-22)20(16-32-35)19-10-11-21(31-15-19)25-29-12-5-13-30-25/h5,10-18,24H,4,6-9H2,1-3H3
InChIKeyZTOFBFSWEDCJLB-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (PubChem CID 91338875) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
PubChem CID91338875
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Nameethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(c2cc(N(C)C)n3ncc(-c4ccc(-c5ncccn5)nc4)c3n2)CC1
InChIInChI=1S/C27H30FN7O2/c1-4-37-27(36)24(28)18-8-6-17(7-9-18)22-14-23(34(2)3)35-26(33-22)20(16-32-35)19-10-11-21(31-15-19)25-29-12-5-13-30-25/h5,10-18,24H,4,6-9H2,1-3H3
InChIKeyZTOFBFSWEDCJLB-UHFFFAOYSA-N
XLogP4.49
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate with MolForge

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Related Compounds

Jnj-42396302
CID 51352628
Piperidinyl triazole derivative 2
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ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
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Tert-butyl 2-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetate
CID 124088876
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-b]pyridazin-3-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565791
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
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Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
Tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
CID 66963944
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-pyridin-3-ylpropanoate
CID 66964159
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (CID 91338875) is ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is CCOC(=O)C(F)C1CCC(c2cc(N(C)C)n3ncc(-c4ccc(-c5ncccn5)nc4)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The InChIKey is ZTOFBFSWEDCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-4-37-27(36)24(28)18-8-6-17(7-9-18)22-14-23(34(2)3)35-26(33-22)20(16-32-35)19-10-11-21(31-15-19)25-29-12-5-13-30-25/h5,10-18,24H,4,6-9H2,1-3H3.
What are the key properties of ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate has a molecular weight of 503.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 91338875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).