(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H22N6OS — CID 164636907

IUPAC(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)cnc2ccnn12
InChIInChI=1S/C19H22N6OS/c1-13-17(6-20-18-4-5-22-25(13)18)19(26)24-8-14-2-3-16(24)10-23(7-14)9-15-11-27-12-21-15/h4-6,11-12,14,16H,2-3,7-10H2,1H3/t14-,16+/m1/s1
InChIKeyLHRNUXJETGAQTR-ZBFHGGJFSA-N
MW382.49 g/mol
LogP2.23
Rot. Bonds3

About (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 164636907) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID164636907
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)cnc2ccnn12
InChIInChI=1S/C19H22N6OS/c1-13-17(6-20-18-4-5-22-25(13)18)19(26)24-8-14-2-3-16(24)10-23(7-14)9-15-11-27-12-21-15/h4-6,11-12,14,16H,2-3,7-10H2,1H3/t14-,16+/m1/s1
InChIKeyLHRNUXJETGAQTR-ZBFHGGJFSA-N
XLogP2.23
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 164636907) is (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1c(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)cnc2ccnn12.
What is the InChIKey of (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is LHRNUXJETGAQTR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-17(6-20-18-4-5-22-25(13)18)19(26)24-8-14-2-3-16(24)10-23(7-14)9-15-11-27-12-21-15/h4-6,11-12,14,16H,2-3,7-10H2,1H3/t14-,16+/m1/s1.
What are the key properties of (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 382.49 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 164636907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).