[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone

C29H30N6O5S — CID 67295130

IUPAC[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H30N6O5S/c1-41(38,39)25-24(19-11-20-15-40-16-21(12-19)34(20)28(36)29(37)9-10-29)33-27-22(14-32-35(27)26(25)30)18-7-8-23(31-13-18)17-5-3-2-4-6-17/h2-8,13-14,19-21,37H,9-12,15-16,30H2,1H3
InChIKeyXIVBLYUDCKNRMI-UHFFFAOYSA-N
MW574.66 g/mol
LogP2.44
Rot. Bonds5

About [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone

[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 67295130) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

Compound Name[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone
PubChem CID67295130
Molecular FormulaC29H30N6O5S
Molecular Weight574.66 g/mol
Exact Mass574.20
IUPAC Name[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H30N6O5S/c1-41(38,39)25-24(19-11-20-15-40-16-21(12-19)34(20)28(36)29(37)9-10-29)33-27-22(14-32-35(27)26(25)30)18-7-8-23(31-13-18)17-5-3-2-4-6-17/h2-8,13-14,19-21,37H,9-12,15-16,30H2,1H3
InChIKeyXIVBLYUDCKNRMI-UHFFFAOYSA-N
XLogP2.44
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone?
The IUPAC name of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone (CID 67295130) is [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone.
What is the SMILES notation for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone?
The canonical SMILES for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone is CS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone?
The InChIKey is XIVBLYUDCKNRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-41(38,39)25-24(19-11-20-15-40-16-21(12-19)34(20)28(36)29(37)9-10-29)33-27-22(14-32-35(27)26(25)30)18-7-8-23(31-13-18)17-5-3-2-4-6-17/h2-8,13-14,19-21,37H,9-12,15-16,30H2,1H3.
What are the key properties of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone?
[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 574.66 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 67295130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).