1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C29H32N8O3 — CID 157086629

IUPAC1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2=NN=C(C)C2)nc2c(-c3ccc(C4(O)CCC4)nc3)cnn2c1N
InChIInChI=1S/C29H32N8O3/c1-15-10-22(35-34-15)28(39)36-19-5-6-20(36)12-18(11-19)25-24(16(2)38)26(30)37-27(33-25)21(14-32-37)17-4-7-23(31-13-17)29(40)8-3-9-29/h4,7,13-14,18-20,40H,3,5-6,8-12,30H2,1-2H3/t18?,19-,20+
InChIKeyAEDXMEWHWJYQEP-IHWFROFDSA-N
MW540.63 g/mol
LogP3.41
Rot. Bonds5

About 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 157086629) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-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-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID157086629
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2=NN=C(C)C2)nc2c(-c3ccc(C4(O)CCC4)nc3)cnn2c1N
InChIInChI=1S/C29H32N8O3/c1-15-10-22(35-34-15)28(39)36-19-5-6-20(36)12-18(11-19)25-24(16(2)38)26(30)37-27(33-25)21(14-32-37)17-4-7-23(31-13-17)29(40)8-3-9-29/h4,7,13-14,18-20,40H,3,5-6,8-12,30H2,1-2H3/t18?,19-,20+
InChIKeyAEDXMEWHWJYQEP-IHWFROFDSA-N
XLogP3.41
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

1-[(1S,5R)-3-[7-amino-3-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67295364
1-[7-amino-5-[(1R,5S)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294534
1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 118629420
1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 71128135
1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one
CID 157072908
1-[7-amino-3-(6-pyrazol-1-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
CID 67295202
1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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 67294455
ethyl N-[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]carbamate
CID 67294944
1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 71140643
1-[7-amino-3-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[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 123500363
1-[7-amino-3-(6-pyridin-4-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
CID 67295133
1-[7-amino-3-[6-(1,3-thiazol-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
CID 67294615

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-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-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 157086629) is 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-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-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-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-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2=NN=C(C)C2)nc2c(-c3ccc(C4(O)CCC4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is AEDXMEWHWJYQEP-IHWFROFDSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-15-10-22(35-34-15)28(39)36-19-5-6-20(36)12-18(11-19)25-24(16(2)38)26(30)37-27(33-25)21(14-32-37)17-4-7-23(31-13-17)29(40)8-3-9-29/h4,7,13-14,18-20,40H,3,5-6,8-12,30H2,1-2H3/t18?,19-,20+.
What are the key properties of 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 540.63 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(1-hydroxycyclobutyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-4H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 157086629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).