1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate

C62H66N20O6 — CID 159642435

IUPAC1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4)nc3)cnn2c1N.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C35H36N10O4.C27H30N10O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;1-14(38)22-23(16-9-17-5-6-18(10-16)36(17)27(39)25-31-13-32-35-25)34-26-19(12-33-37(26)24(22)28)15-4-7-21(30-11-15)20-3-2-8-29-20/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);4,7,11-13,16-18,20,29H,2-3,5-6,8-10,28H2,1H3,(H,31,32,35)/t23?,24-,25+,28?;16?,17-,18+,20?
InChIKeyMQNIJQOMQOTSGV-UBAHQIFESA-N
MW1187.34 g/mol
LogP7.39
Rot. Bonds12

About 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate

1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 159642435) has the molecular formula C62H66N20O6 and a molecular weight of 1187.34 g/mol. Its IUPAC name is 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID159642435
Molecular FormulaC62H66N20O6
Molecular Weight1187.34 g/mol
Exact Mass1186.55
IUPAC Name1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4)nc3)cnn2c1N.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C35H36N10O4.C27H30N10O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;1-14(38)22-23(16-9-17-5-6-18(10-16)36(17)27(39)25-31-13-32-35-25)34-26-19(12-33-37(26)24(22)28)15-4-7-21(30-11-15)20-3-2-8-29-20/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);4,7,11-13,16-18,20,29H,2-3,5-6,8-10,28H2,1H3,(H,31,32,35)/t23?,24-,25+,28?;16?,17-,18+,20?
InChIKeyMQNIJQOMQOTSGV-UBAHQIFESA-N
XLogP7.39
TPSA337.67 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.34
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate (CID 159642435) is 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4)nc3)cnn2c1N.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is MQNIJQOMQOTSGV-UBAHQIFESA-N. The full InChI is InChI=1S/C35H36N10O4.C27H30N10O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;1-14(38)22-23(16-9-17-5-6-18(10-16)36(17)27(39)25-31-13-32-35-25)34-26-19(12-33-37(26)24(22)28)15-4-7-21(30-11-15)20-3-2-8-29-20/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);4,7,11-13,16-18,20,29H,2-3,5-6,8-10,28H2,1H3,(H,31,32,35)/t23?,24-,25+,28?;16?,17-,18+,20?.
What are the key properties of 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 1187.34 g/mol, XLogP of 7.39, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(6-pyrrolidin-2-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159642435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).