(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C22H24N6O2 — CID 166614809

IUPAC(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1C[C@@H]2COC[C@H](C1)N(c1ncccn1)C2
InChIInChI=1S/C22H24N6O2/c1-26-20(10-19(25-26)17-6-3-2-4-7-17)21(29)27-11-16-12-28(18(13-27)15-30-14-16)22-23-8-5-9-24-22/h2-10,16,18H,11-15H2,1H3/t16-,18-/m0/s1
InChIKeyVWHHISIHAIDTSP-WMZOPIPTSA-N
MW404.47 g/mol
LogP1.85
Rot. Bonds3

About (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 166614809) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID166614809
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1C[C@@H]2COC[C@H](C1)N(c1ncccn1)C2
InChIInChI=1S/C22H24N6O2/c1-26-20(10-19(25-26)17-6-3-2-4-7-17)21(29)27-11-16-12-28(18(13-27)15-30-14-16)22-23-8-5-9-24-22/h2-10,16,18H,11-15H2,1H3/t16-,18-/m0/s1
InChIKeyVWHHISIHAIDTSP-WMZOPIPTSA-N
XLogP1.85
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 166614809) is (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1C[C@@H]2COC[C@H](C1)N(c1ncccn1)C2.
What is the InChIKey of (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is VWHHISIHAIDTSP-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-26-20(10-19(25-26)17-6-3-2-4-7-17)21(29)27-11-16-12-28(18(13-27)15-30-14-16)22-23-8-5-9-24-22/h2-10,16,18H,11-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
(1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 404.47 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylpyrazol-5-yl)-[(1S,5R)-9-pyrimidin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 166614809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).