methyl 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]pyridine-2-carboxylate

C25H25N9O4 — CID 67294878

IUPACmethyl 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]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C25H25N9O4/c1-12(35)19-20(14-7-15-4-5-16(8-14)33(15)24(36)22-28-11-29-32-22)31-23-17(10-30-34(23)21(19)26)13-3-6-18(27-9-13)25(37)38-2/h3,6,9-11,14-16H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t14?,15-,16+
InChIKeyDOQFHTGKYLUOTN-MQVJKMGUSA-N
MW515.53 g/mol
LogP2.03
Rot. Bonds5

About methyl 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]pyridine-2-carboxylate

methyl 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]pyridine-2-carboxylate (PubChem CID 67294878) has the molecular formula C25H25N9O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 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]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]pyridine-2-carboxylate
PubChem CID67294878
Molecular FormulaC25H25N9O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Namemethyl 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]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C25H25N9O4/c1-12(35)19-20(14-7-15-4-5-16(8-14)33(15)24(36)22-28-11-29-32-22)31-23-17(10-30-34(23)21(19)26)13-3-6-18(27-9-13)25(37)38-2/h3,6,9-11,14-16H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t14?,15-,16+
InChIKeyDOQFHTGKYLUOTN-MQVJKMGUSA-N
XLogP2.03
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 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]pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 3-(3-(4-(1,3,4-oxadiazol-2-yl)phenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486208
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 164611736
N-[[3-[6-[(dimethylamino)methyl]-3-pyridinyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 164612924
N-[[3-[5-[(dimethylamino)methyl]-2-pyridinyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 164627804
(S)-3-(3-(4-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-4-(5-fluoropyridin-2-yl)oxazolidin-2-one
CID 67034781
US10640495, Example I-369
CID 135226373
Methyl 2-(8-(6-(4-fluoro-1H-pyrazol-1-yl)nicotinoyl)-3,8-diazabicyclo[3.2.1]octane-3-yl)-6-((5-methyl-1H-pyrazol-3-yl) amino)pyrimidin-4-carboxylate
CID 155195776
3-[3-[4-(5-Amino-1,3,4-oxadiazol-2-yl)-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(5-fluoro-2-pyridinyl)-1,3-oxazolidin-2-one
CID 67034784
1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294336
1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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
CID 67294414
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294477
1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]pyridin-3-yl]-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
CID 67294486

Frequently Asked Questions

What is the IUPAC name of methyl 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]pyridine-2-carboxylate?
The IUPAC name of methyl 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]pyridine-2-carboxylate (CID 67294878) is methyl 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]pyridine-2-carboxylate.
What is the SMILES notation for methyl 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]pyridine-2-carboxylate?
The canonical SMILES for methyl 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]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1.
What is the InChIKey of methyl 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]pyridine-2-carboxylate?
The InChIKey is DOQFHTGKYLUOTN-MQVJKMGUSA-N. The full InChI is InChI=1S/C25H25N9O4/c1-12(35)19-20(14-7-15-4-5-16(8-14)33(15)24(36)22-28-11-29-32-22)31-23-17(10-30-34(23)21(19)26)13-3-6-18(27-9-13)25(37)38-2/h3,6,9-11,14-16H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t14?,15-,16+.
What are the key properties of methyl 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]pyridine-2-carboxylate?
methyl 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]pyridine-2-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]pyridine-2-carboxylate is sourced from PubChem (CID 67294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).