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

C27H32N6O4 — CID 67294534

IUPAC1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N
InChIInChI=1S/C27H32N6O4/c1-14(34)21-22(16-10-17-5-6-18(11-16)32(17)25(35)27(37)8-9-27)31-24-19(13-30-33(24)23(21)28)15-4-7-20(29-12-15)26(2,3)36/h4,7,12-13,16-18,36-37H,5-6,8-11,28H2,1-3H3/t16?,17-,18+
InChIKeyCIDJERJYEHPWFK-AYHJJNSGSA-N
MW504.59 g/mol
LogP2.57
Rot. Bonds5

About 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

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 (PubChem CID 67294534) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67294534
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N
InChIInChI=1S/C27H32N6O4/c1-14(34)21-22(16-10-17-5-6-18(11-16)32(17)25(35)27(37)8-9-27)31-24-19(13-30-33(24)23(21)28)15-4-7-20(29-12-15)26(2,3)36/h4,7,12-13,16-18,36-37H,5-6,8-11,28H2,1-3H3/t16?,17-,18+
InChIKeyCIDJERJYEHPWFK-AYHJJNSGSA-N
XLogP2.57
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.
What is the InChIKey of 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?
The InChIKey is CIDJERJYEHPWFK-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-14(34)21-22(16-10-17-5-6-18(11-16)32(17)25(35)27(37)8-9-27)31-24-19(13-30-33(24)23(21)28)15-4-7-20(29-12-15)26(2,3)36/h4,7,12-13,16-18,36-37H,5-6,8-11,28H2,1-3H3/t16?,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 504.59 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67294534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).