ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate

C42H49N15O3 — CID 143656331

IUPACethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(N2CCCC(c3cc(N)n4ncc(-c5cnn(CC(=O)N(C)C)c5)c4n3)C2)cc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C42H49N15O3/c1-4-60-42(59)39(55-24-30(19-47-55)33-21-49-56-36(43)15-34(50-41(33)56)27-7-5-13-45-17-27)26-9-11-31(12-10-26)53-14-6-8-28(22-53)35-16-37(44)57-40(51-35)32(20-48-57)29-18-46-54(23-29)25-38(58)52(2)3/h9-12,15-16,18-21,23-24,27-28,39,45H,4-8,13-14,17,22,25,43-44H2,1-3H3
InChIKeyKQDUBSUOETZBBA-UHFFFAOYSA-N
MW811.96 g/mol
LogP3.76
Rot. Bonds11

About ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate

ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate (PubChem CID 143656331) has the molecular formula C42H49N15O3 and a molecular weight of 811.96 g/mol. Its IUPAC name is ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate
PubChem CID143656331
Molecular FormulaC42H49N15O3
Molecular Weight811.96 g/mol
Exact Mass811.41
IUPAC Nameethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(N2CCCC(c3cc(N)n4ncc(-c5cnn(CC(=O)N(C)C)c5)c4n3)C2)cc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C42H49N15O3/c1-4-60-42(59)39(55-24-30(19-47-55)33-21-49-56-36(43)15-34(50-41(33)56)27-7-5-13-45-17-27)26-9-11-31(12-10-26)53-14-6-8-28(22-53)35-16-37(44)57-40(51-35)32(20-48-57)29-18-46-54(23-29)25-38(58)52(2)3/h9-12,15-16,18-21,23-24,27-28,39,45H,4-8,13-14,17,22,25,43-44H2,1-3H3
InChIKeyKQDUBSUOETZBBA-UHFFFAOYSA-N
XLogP3.76
TPSA209.94 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.96
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate with MolForge

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Related Compounds

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tert-butyl 4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-methyl-N-[1-(2-methylpropyl)piperidin-4-yl]-2-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetamide;8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;hydrochloride
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ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
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CID 169214802
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate (CID 143656331) is ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate is CCOC(=O)C(c1ccc(N2CCCC(c3cc(N)n4ncc(-c5cnn(CC(=O)N(C)C)c5)c4n3)C2)cc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1.
What is the InChIKey of ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate?
The InChIKey is KQDUBSUOETZBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N15O3/c1-4-60-42(59)39(55-24-30(19-47-55)33-21-49-56-36(43)15-34(50-41(33)56)27-7-5-13-45-17-27)26-9-11-31(12-10-26)53-14-6-8-28(22-53)35-16-37(44)57-40(51-35)32(20-48-57)29-18-46-54(23-29)25-38(58)52(2)3/h9-12,15-16,18-21,23-24,27-28,39,45H,4-8,13-14,17,22,25,43-44H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate?
ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate has a molecular weight of 811.96 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[7-amino-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate is sourced from PubChem (CID 143656331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).