(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

C26H27N7O3S — CID 67294810

IUPAC(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C26H27N7O3S/c1-13(34)21-22(16-9-17-4-5-18(10-16)32(17)26(36)14(2)35)31-24-19(12-30-33(24)23(21)27)15-3-6-20(29-11-15)25-28-7-8-37-25/h3,6-8,11-12,14,16-18,35H,4-5,9-10,27H2,1-2H3/t14-,16?,17-,18+/m1/s1
InChIKeyJFKCYSNPEMGWQN-CCNLRDMRSA-N
MW517.62 g/mol
LogP3.32
Rot. Bonds5

About (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (PubChem CID 67294810) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
PubChem CID67294810
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C26H27N7O3S/c1-13(34)21-22(16-9-17-4-5-18(10-16)32(17)26(36)14(2)35)31-24-19(12-30-33(24)23(21)27)15-3-6-20(29-11-15)25-28-7-8-37-25/h3,6-8,11-12,14,16-18,35H,4-5,9-10,27H2,1-2H3/t14-,16?,17-,18+/m1/s1
InChIKeyJFKCYSNPEMGWQN-CCNLRDMRSA-N
XLogP3.32
TPSA139.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (CID 67294810) is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.
What is the InChIKey of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The InChIKey is JFKCYSNPEMGWQN-CCNLRDMRSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-13(34)21-22(16-9-17-4-5-18(10-16)32(17)26(36)14(2)35)31-24-19(12-30-33(24)23(21)27)15-3-6-20(29-11-15)25-28-7-8-37-25/h3,6-8,11-12,14,16-18,35H,4-5,9-10,27H2,1-2H3/t14-,16?,17-,18+/m1/s1.
What are the key properties of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one has a molecular weight of 517.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67294810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).