1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H30N6O3 — CID 118629420

IUPAC1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H30N6O3/c1-17(37)25-26(20-13-21-8-9-22(14-20)35(21)29(38)30(39)11-12-30)34-28-23(16-33-36(28)27(25)31)19-7-10-24(32-15-19)18-5-3-2-4-6-18/h2-7,10,15-16,20-22,39H,8-9,11-14,31H2,1H3/t20?,21-,22?/m1/s1
InChIKeyGDXTXCSVPMWMBZ-ATKRNPRHSA-N
MW522.61 g/mol
LogP4.01
Rot. Bonds5

About 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 118629420) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID118629420
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H30N6O3/c1-17(37)25-26(20-13-21-8-9-22(14-20)35(21)29(38)30(39)11-12-30)34-28-23(16-33-36(28)27(25)31)19-7-10-24(32-15-19)18-5-3-2-4-6-18/h2-7,10,15-16,20-22,39H,8-9,11-14,31H2,1H3/t20?,21-,22?/m1/s1
InChIKeyGDXTXCSVPMWMBZ-ATKRNPRHSA-N
XLogP4.01
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-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-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 118629420) is 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2(O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is GDXTXCSVPMWMBZ-ATKRNPRHSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-17(37)25-26(20-13-21-8-9-22(14-20)35(21)29(38)30(39)11-12-30)34-28-23(16-33-36(28)27(25)31)19-7-10-24(32-15-19)18-5-3-2-4-6-18/h2-7,10,15-16,20-22,39H,8-9,11-14,31H2,1H3/t20?,21-,22?/m1/s1.
What are the key properties of 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 522.61 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(5R)-8-(1-hydroxycyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 118629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).