1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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

C27H31N9O4 — CID 67294814

IUPAC1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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
SMILESCOCCOCc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C27H31N9O4/c1-15(37)22-23(17-9-19-5-6-20(10-17)35(19)27(38)25-30-14-31-34-25)33-26-21(12-32-36(26)24(22)28)16-3-4-18(29-11-16)13-40-8-7-39-2/h3-4,11-12,14,17,19-20H,5-10,13,28H2,1-2H3,(H,30,31,34)/t17?,19-,20+
InChIKeyGBBIFDSBHJXNIN-CTXDPNEZSA-N
MW545.60 g/mol
LogP2.41
Rot. Bonds9

About 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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

1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 (PubChem CID 67294814) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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.

Molecular Properties

Compound Name1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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
PubChem CID67294814
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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
SMILESCOCCOCc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C27H31N9O4/c1-15(37)22-23(17-9-19-5-6-20(10-17)35(19)27(38)25-30-14-31-34-25)33-26-21(12-32-36(26)24(22)28)16-3-4-18(29-11-16)13-40-8-7-39-2/h3-4,11-12,14,17,19-20H,5-10,13,28H2,1-2H3,(H,30,31,34)/t17?,19-,20+
InChIKeyGBBIFDSBHJXNIN-CTXDPNEZSA-N
XLogP2.41
TPSA166.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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?
The IUPAC name of 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 67294814) is 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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.
What is the SMILES notation for 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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?
The canonical SMILES for 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 is COCCOCc1ccc(-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 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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?
The InChIKey is GBBIFDSBHJXNIN-CTXDPNEZSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-15(37)22-23(17-9-19-5-6-20(10-17)35(19)27(38)25-30-14-31-34-25)33-26-21(12-32-36(26)24(22)28)16-3-4-18(29-11-16)13-40-8-7-39-2/h3-4,11-12,14,17,19-20H,5-10,13,28H2,1-2H3,(H,30,31,34)/t17?,19-,20+.
What are the key properties of 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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?
1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 has a molecular weight of 545.60 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2-methoxyethoxymethyl)-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 is sourced from PubChem (CID 67294814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).