ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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

C43H51N15O3 — CID 143440007

IUPACethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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)CN(C)C)c5)c4n3)C2)cc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C43H51N15O3/c1-4-61-43(60)40(56-24-31(19-48-56)35-21-50-57-38(44)15-36(51-42(35)57)28-7-5-13-46-17-28)27-9-11-32(12-10-27)54-14-6-8-29(22-54)37-16-39(45)58-41(52-37)34(20-49-58)30-18-47-55(23-30)26-33(59)25-53(2)3/h9-12,15-16,18-21,23-24,28-29,40,46H,4-8,13-14,17,22,25-26,44-45H2,1-3H3
InChIKeyKSUCLFUJMHACSZ-UHFFFAOYSA-N
MW825.98 g/mol
LogP3.80
Rot. Bonds13

About ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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 143440007) has the molecular formula C43H51N15O3 and a molecular weight of 825.98 g/mol. Its IUPAC name is ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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 CID143440007
Molecular FormulaC43H51N15O3
Molecular Weight825.98 g/mol
Exact Mass825.43
IUPAC Nameethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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)CN(C)C)c5)c4n3)C2)cc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C43H51N15O3/c1-4-61-43(60)40(56-24-31(19-48-56)35-21-50-57-38(44)15-36(51-42(35)57)28-7-5-13-46-17-28)27-9-11-32(12-10-27)54-14-6-8-29(22-54)37-16-39(45)58-41(52-37)34(20-49-58)30-18-47-55(23-30)26-33(59)25-53(2)3/h9-12,15-16,18-21,23-24,28-29,40,46H,4-8,13-14,17,22,25-26,44-45H2,1-3H3
InChIKeyKSUCLFUJMHACSZ-UHFFFAOYSA-N
XLogP3.80
TPSA209.94 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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

Methyl 2-[4-[6-[2-(2,5-dimethylpyrrol-1-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyrazin-2-yl]pyrazol-1-yl]-2-(4-fluorophenyl)acetate
CID 176293567
Methyl 2-[4-[6-[2-(2,5-dimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyrazin-2-yl]pyrazol-1-yl]-2-(4-fluorophenyl)acetate
CID 176294175
methyl (2R)-2-[4-[6-[2-(2,5-dimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyrazin-2-yl]pyrazol-1-yl]-2-(4-fluorophenyl)acetate
CID 176294186
Ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate
CID 57891327
Methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 58173363
methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 58173471
5-[7-Amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
CID 58173507
Methyl 5-(7-amino-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 58173554
5-(1,4-Dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 58837307
2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 58837309
2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 58853397
methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 70216326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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 143440007) is ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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)CN(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-[3-(dimethylamino)-2-oxopropyl]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 KSUCLFUJMHACSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N15O3/c1-4-61-43(60)40(56-24-31(19-48-56)35-21-50-57-38(44)15-36(51-42(35)57)28-7-5-13-46-17-28)27-9-11-32(12-10-27)54-14-6-8-29(22-54)37-16-39(45)58-41(52-37)34(20-49-58)30-18-47-55(23-30)26-33(59)25-53(2)3/h9-12,15-16,18-21,23-24,28-29,40,46H,4-8,13-14,17,22,25-26,44-45H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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-[3-(dimethylamino)-2-oxopropyl]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 825.98 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]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 143440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).